4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide

C27H30N8O2 — CID 124940960

IUPAC4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide
SMILESCc1cc(Nc2ccc(C(=O)N(C)C[C@]3(O)CCCN(c4ccnc5ccncc45)C3)cc2)nc(N)n1
InChIInChI=1S/C27H30N8O2/c1-18-14-24(33-26(28)31-18)32-20-6-4-19(5-7-20)25(36)34(2)16-27(37)10-3-13-35(17-27)23-9-12-30-22-8-11-29-15-21(22)23/h4-9,11-12,14-15,37H,3,10,13,16-17H2,1-2H3,(H3,28,31,32,33)/t27-/m1/s1
InChIKeyAJWUHFWJKNQIMP-HHHXNRCGSA-N
MW498.59 g/mol
LogP3.16
Rot. Bonds6

About 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide

4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide (PubChem CID 124940960) has the molecular formula C27H30N8O2 and a molecular weight of 498.59 g/mol. Its IUPAC name is 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide
PubChem CID124940960
Molecular FormulaC27H30N8O2
Molecular Weight498.59 g/mol
Exact Mass498.25
IUPAC Name4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide
SMILESCc1cc(Nc2ccc(C(=O)N(C)C[C@]3(O)CCCN(c4ccnc5ccncc45)C3)cc2)nc(N)n1
InChIInChI=1S/C27H30N8O2/c1-18-14-24(33-26(28)31-18)32-20-6-4-19(5-7-20)25(36)34(2)16-27(37)10-3-13-35(17-27)23-9-12-30-22-8-11-29-15-21(22)23/h4-9,11-12,14-15,37H,3,10,13,16-17H2,1-2H3,(H3,28,31,32,33)/t27-/m1/s1
InChIKeyAJWUHFWJKNQIMP-HHHXNRCGSA-N
XLogP3.16
TPSA133.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-(aminomethyl)-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide
CID 124956692
4-(3-aminopropoxy)-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide
CID 124976596
3-(aminomethyl)-N-[[(3R)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide
CID 124998585
3-(3-aminopropoxy)-N-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide
CID 110153924
4-amino-N-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbutanamide
CID 110153899
4-amino-N-[[(3R)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbutanamide
CID 125020027
N-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methyl-3-(pyrazol-1-ylmethyl)benzamide
CID 110076601
3-[2-(dimethylamino)ethoxy]-N-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide
CID 132779791
4-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl-methylamino]-4-oxobutanoic acid
CID 124972772
4-[[(3R)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl-methylamino]-4-oxobutanoic acid
CID 124972771
4-[[3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl-methylamino]-4-oxobut-2-enoic acid
CID 171146929
4-(2-aminoethoxy)-N-[[3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl]-N-methylbenzamide
CID 110154270

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide?
The IUPAC name of 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide (CID 124940960) is 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide is Cc1cc(Nc2ccc(C(=O)N(C)C[C@]3(O)CCCN(c4ccnc5ccncc45)C3)cc2)nc(N)n1.
What is the InChIKey of 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide?
The InChIKey is AJWUHFWJKNQIMP-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H30N8O2/c1-18-14-24(33-26(28)31-18)32-20-6-4-19(5-7-20)25(36)34(2)16-27(37)10-3-13-35(17-27)23-9-12-30-22-8-11-29-15-21(22)23/h4-9,11-12,14-15,37H,3,10,13,16-17H2,1-2H3,(H3,28,31,32,33)/t27-/m1/s1.
What are the key properties of 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide?
4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide has a molecular weight of 498.59 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 124940960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).