(3S,4S)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-4-ol;(3R,4R)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-4-ol;1-[(3S)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone;1-[3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone

C100H108N28O6 — CID 158993445

IUPAC(3S,4S)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-4-ol;(3R,4R)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-4-ol;1-[(3S)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone;1-[3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cc(Nc3cc4cc(-c5ccccc5C)nc(N)c4cn3)cn2)C1.CC(=O)N1CC[C@H](n2cc(Nc3cc4cc(-c5ccccc5C)nc(N)c4cn3)cn2)C1.Cc1ccccc1-c1cc2cc(Nc3cnn([C@@H]4CN(C5COC5)CC[C@H]4O)c3)ncc2c(N)n1.Cc1ccccc1-c1cc2cc(Nc3cnn([C@H]4CN(C5COC5)CC[C@@H]4O)c3)ncc2c(N)n1
InChIInChI=1S/2C26H29N7O2.2C24H25N7O/c2*1-16-4-2-3-5-20(16)22-8-17-9-25(28-11-21(17)26(27)31-22)30-18-10-29-33(12-18)23-13-32(7-6-24(23)34)19-14-35-15-19;2*1-15-5-3-4-6-20(15)22-9-17-10-23(26-12-21(17)24(25)29-22)28-18-11-27-31(13-18)19-7-8-30(14-19)16(2)32/h2*2-5,8-12,19,23-24,34H,6-7,13-15H2,1H3,(H2,27,31)(H,28,30);2*3-6,9-13,19H,7-8,14H2,1-2H3,(H2,25,29)(H,26,28)/t2*23-,24-;19-;/m100./s1
InChIKeyJQLHJFSLVKHSRH-IUCCCTSUSA-N
MW1798.15 g/mol
LogP14.11
Rot. Bonds18

About (3S,4S)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-4-ol;(3R,4R)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-4-ol;1-[(3S)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone;1-[3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone

(3S,4S)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-4-ol;(3R,4R)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-4-ol;1-[(3S)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone;1-[3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone (PubChem CID 158993445) has the molecular formula C100H108N28O6 and a molecular weight of 1798.15 g/mol. Its IUPAC name is (3S,4S)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-4-ol;(3R,4R)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-4-ol;1-[(3S)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone;1-[3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name(3S,4S)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-4-ol;(3R,4R)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-4-ol;1-[(3S)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone;1-[3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone
PubChem CID158993445
Molecular FormulaC100H108N28O6
Molecular Weight1798.15 g/mol
Exact Mass1796.90
IUPAC Name(3S,4S)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-4-ol;(3R,4R)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-4-ol;1-[(3S)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone;1-[3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cc(Nc3cc4cc(-c5ccccc5C)nc(N)c4cn3)cn2)C1.CC(=O)N1CC[C@H](n2cc(Nc3cc4cc(-c5ccccc5C)nc(N)c4cn3)cn2)C1.Cc1ccccc1-c1cc2cc(Nc3cnn([C@@H]4CN(C5COC5)CC[C@H]4O)c3)ncc2c(N)n1.Cc1ccccc1-c1cc2cc(Nc3cnn([C@H]4CN(C5COC5)CC[C@@H]4O)c3)ncc2c(N)n1
InChIInChI=1S/2C26H29N7O2.2C24H25N7O/c2*1-16-4-2-3-5-20(16)22-8-17-9-25(28-11-21(17)26(27)31-22)30-18-10-29-33(12-18)23-13-32(7-6-24(23)34)19-14-35-15-19;2*1-15-5-3-4-6-20(15)22-9-17-10-23(26-12-21(17)24(25)29-22)28-18-11-27-31(13-18)19-7-8-30(14-19)16(2)32/h2*2-5,8-12,19,23-24,34H,6-7,13-15H2,1H3,(H2,27,31)(H,28,30);2*3-6,9-13,19H,7-8,14H2,1-2H3,(H2,25,29)(H,26,28)/t2*23-,24-;19-;/m100./s1
InChIKeyJQLHJFSLVKHSRH-IUCCCTSUSA-N
XLogP14.11
TPSA432.62 Ų
H-Bond Donors10
H-Bond Acceptors32
Rotatable Bonds18
Heavy Atoms134
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001798.15
LogP ≤ 514.11
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1032

Analyze (3S,4S)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-4-ol;(3R,4R)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-4-ol;1-[(3S)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone;1-[3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-4-ol;(3R,4R)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-4-ol;1-[(3S)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone;1-[3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of (3S,4S)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-4-ol;(3R,4R)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-4-ol;1-[(3S)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone;1-[3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone (CID 158993445) is (3S,4S)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-4-ol;(3R,4R)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-4-ol;1-[(3S)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone;1-[3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for (3S,4S)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-4-ol;(3R,4R)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-4-ol;1-[(3S)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone;1-[3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for (3S,4S)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-4-ol;(3R,4R)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-4-ol;1-[(3S)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone;1-[3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC(n2cc(Nc3cc4cc(-c5ccccc5C)nc(N)c4cn3)cn2)C1.CC(=O)N1CC[C@H](n2cc(Nc3cc4cc(-c5ccccc5C)nc(N)c4cn3)cn2)C1.Cc1ccccc1-c1cc2cc(Nc3cnn([C@@H]4CN(C5COC5)CC[C@H]4O)c3)ncc2c(N)n1.Cc1ccccc1-c1cc2cc(Nc3cnn([C@H]4CN(C5COC5)CC[C@@H]4O)c3)ncc2c(N)n1.
What is the InChIKey of (3S,4S)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-4-ol;(3R,4R)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-4-ol;1-[(3S)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone;1-[3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is JQLHJFSLVKHSRH-IUCCCTSUSA-N. The full InChI is InChI=1S/2C26H29N7O2.2C24H25N7O/c2*1-16-4-2-3-5-20(16)22-8-17-9-25(28-11-21(17)26(27)31-22)30-18-10-29-33(12-18)23-13-32(7-6-24(23)34)19-14-35-15-19;2*1-15-5-3-4-6-20(15)22-9-17-10-23(26-12-21(17)24(25)29-22)28-18-11-27-31(13-18)19-7-8-30(14-19)16(2)32/h2*2-5,8-12,19,23-24,34H,6-7,13-15H2,1H3,(H2,27,31)(H,28,30);2*3-6,9-13,19H,7-8,14H2,1-2H3,(H2,25,29)(H,26,28)/t2*23-,24-;19-;/m100./s1.
What are the key properties of (3S,4S)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-4-ol;(3R,4R)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-4-ol;1-[(3S)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone;1-[3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone?
(3S,4S)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-4-ol;(3R,4R)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-4-ol;1-[(3S)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone;1-[3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 1798.15 g/mol, XLogP of 14.11, 18 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-4-ol;(3R,4R)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-4-ol;1-[(3S)-3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone;1-[3-[4-[[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 158993445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).