N-[2-[(3S,4R)-3-fluoro-4-methoxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]-8-(3-methyl-1,3-diazinan-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine

C27H37FN8O — CID 166546731

IUPACN-[2-[(3S,4R)-3-fluoro-4-methoxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]-8-(3-methyl-1,3-diazinan-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine
SMILESCO[C@@H]1CCN(c2nccc(Nc3cc4c(C(C)C)cnc(N5CCCN(C)C5)c4cn3)n2)C[C@]1(C)F
InChIInChI=1S/C27H37FN8O/c1-18(2)20-14-31-25(36-11-6-10-34(4)17-36)21-15-30-24(13-19(20)21)32-23-7-9-29-26(33-23)35-12-8-22(37-5)27(3,28)16-35/h7,9,13-15,18,22H,6,8,10-12,16-17H2,1-5H3,(H,29,30,32,33)/t22-,27+/m1/s1
InChIKeyDUJLTWARVVRZBJ-AMGIVPHBSA-N
MW508.65 g/mol
LogP4.34
Rot. Bonds6

About N-[2-[(3S,4R)-3-fluoro-4-methoxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]-8-(3-methyl-1,3-diazinan-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine

N-[2-[(3S,4R)-3-fluoro-4-methoxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]-8-(3-methyl-1,3-diazinan-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine (PubChem CID 166546731) has the molecular formula C27H37FN8O and a molecular weight of 508.65 g/mol. Its IUPAC name is N-[2-[(3S,4R)-3-fluoro-4-methoxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]-8-(3-methyl-1,3-diazinan-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine.

Molecular Properties

Compound NameN-[2-[(3S,4R)-3-fluoro-4-methoxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]-8-(3-methyl-1,3-diazinan-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine
PubChem CID166546731
Molecular FormulaC27H37FN8O
Molecular Weight508.65 g/mol
Exact Mass508.31
IUPAC NameN-[2-[(3S,4R)-3-fluoro-4-methoxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]-8-(3-methyl-1,3-diazinan-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine
SMILESCO[C@@H]1CCN(c2nccc(Nc3cc4c(C(C)C)cnc(N5CCCN(C)C5)c4cn3)n2)C[C@]1(C)F
InChIInChI=1S/C27H37FN8O/c1-18(2)20-14-31-25(36-11-6-10-34(4)17-36)21-15-30-24(13-19(20)21)32-23-7-9-29-26(33-23)35-12-8-22(37-5)27(3,28)16-35/h7,9,13-15,18,22H,6,8,10-12,16-17H2,1-5H3,(H,29,30,32,33)/t22-,27+/m1/s1
InChIKeyDUJLTWARVVRZBJ-AMGIVPHBSA-N
XLogP4.34
TPSA82.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.65
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S,4R)-3-fluoro-4-methoxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]-8-(3-methyl-1,3-diazinan-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine?
The IUPAC name of N-[2-[(3S,4R)-3-fluoro-4-methoxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]-8-(3-methyl-1,3-diazinan-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine (CID 166546731) is N-[2-[(3S,4R)-3-fluoro-4-methoxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]-8-(3-methyl-1,3-diazinan-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine.
What is the SMILES notation for N-[2-[(3S,4R)-3-fluoro-4-methoxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]-8-(3-methyl-1,3-diazinan-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine?
The canonical SMILES for N-[2-[(3S,4R)-3-fluoro-4-methoxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]-8-(3-methyl-1,3-diazinan-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine is CO[C@@H]1CCN(c2nccc(Nc3cc4c(C(C)C)cnc(N5CCCN(C)C5)c4cn3)n2)C[C@]1(C)F.
What is the InChIKey of N-[2-[(3S,4R)-3-fluoro-4-methoxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]-8-(3-methyl-1,3-diazinan-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine?
The InChIKey is DUJLTWARVVRZBJ-AMGIVPHBSA-N. The full InChI is InChI=1S/C27H37FN8O/c1-18(2)20-14-31-25(36-11-6-10-34(4)17-36)21-15-30-24(13-19(20)21)32-23-7-9-29-26(33-23)35-12-8-22(37-5)27(3,28)16-35/h7,9,13-15,18,22H,6,8,10-12,16-17H2,1-5H3,(H,29,30,32,33)/t22-,27+/m1/s1.
What are the key properties of N-[2-[(3S,4R)-3-fluoro-4-methoxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]-8-(3-methyl-1,3-diazinan-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine?
N-[2-[(3S,4R)-3-fluoro-4-methoxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]-8-(3-methyl-1,3-diazinan-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine has a molecular weight of 508.65 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S,4R)-3-fluoro-4-methoxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]-8-(3-methyl-1,3-diazinan-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine is sourced from PubChem (CID 166546731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).