(3S,4S)-4-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-3-ol

C25H28N8O2 — CID 135344579

IUPAC(3S,4S)-4-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-3-ol
SMILESCc1ccncc1-c1cc2cc(Nc3cnn([C@H]4CCN(C5COC5)C[C@@H]4O)c3)ncc2c(N)n1
InChIInChI=1S/C25H28N8O2/c1-15-2-4-27-9-19(15)21-6-16-7-24(28-10-20(16)25(26)31-21)30-17-8-29-33(11-17)22-3-5-32(12-23(22)34)18-13-35-14-18/h2,4,6-11,18,22-23,34H,3,5,12-14H2,1H3,(H2,26,31)(H,28,30)/t22-,23-/m0/s1
InChIKeyGDNLJEKGVVKKDA-GOTSBHOMSA-N
MW472.55 g/mol
LogP2.53
Rot. Bonds5

About (3S,4S)-4-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-3-ol

(3S,4S)-4-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-3-ol (PubChem CID 135344579) has the molecular formula C25H28N8O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is (3S,4S)-4-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-3-ol
PubChem CID135344579
Molecular FormulaC25H28N8O2
Molecular Weight472.55 g/mol
Exact Mass472.23
IUPAC Name(3S,4S)-4-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-3-ol
SMILESCc1ccncc1-c1cc2cc(Nc3cnn([C@H]4CCN(C5COC5)C[C@@H]4O)c3)ncc2c(N)n1
InChIInChI=1S/C25H28N8O2/c1-15-2-4-27-9-19(15)21-6-16-7-24(28-10-20(16)25(26)31-21)30-17-8-29-33(11-17)22-3-5-32(12-23(22)34)18-13-35-14-18/h2,4,6-11,18,22-23,34H,3,5,12-14H2,1H3,(H2,26,31)(H,28,30)/t22-,23-/m0/s1
InChIKeyGDNLJEKGVVKKDA-GOTSBHOMSA-N
XLogP2.53
TPSA127.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3S,4S)-4-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-3-ol?
The IUPAC name of (3S,4S)-4-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-3-ol (CID 135344579) is (3S,4S)-4-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-3-ol is Cc1ccncc1-c1cc2cc(Nc3cnn([C@H]4CCN(C5COC5)C[C@@H]4O)c3)ncc2c(N)n1.
What is the InChIKey of (3S,4S)-4-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-3-ol?
The InChIKey is GDNLJEKGVVKKDA-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H28N8O2/c1-15-2-4-27-9-19(15)21-6-16-7-24(28-10-20(16)25(26)31-21)30-17-8-29-33(11-17)22-3-5-32(12-23(22)34)18-13-35-14-18/h2,4,6-11,18,22-23,34H,3,5,12-14H2,1H3,(H2,26,31)(H,28,30)/t22-,23-/m0/s1.
What are the key properties of (3S,4S)-4-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-3-ol?
(3S,4S)-4-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-3-ol has a molecular weight of 472.55 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-(oxetan-3-yl)piperidin-3-ol is sourced from PubChem (CID 135344579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).