4-[5-[(3S)-3-(dimethylamino)piperidin-1-yl]-2-(pentan-2-ylamino)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol

C25H40N6O — CID 155120228

IUPAC4-[5-[(3S)-3-(dimethylamino)piperidin-1-yl]-2-(pentan-2-ylamino)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
SMILESCCCC(C)Nc1ncc2c(N3CCC[C@H](N(C)C)C3)ncc(C3CCC(O)CC3)c2n1
InChIInChI=1S/C25H40N6O/c1-5-7-17(2)28-25-27-15-22-23(29-25)21(18-9-11-20(32)12-10-18)14-26-24(22)31-13-6-8-19(16-31)30(3)4/h14-15,17-20,32H,5-13,16H2,1-4H3,(H,27,28,29)/t17?,18?,19-,20?/m0/s1
InChIKeyXQOGMVIIKTWOIA-LWCMGDNJSA-N
MW440.64 g/mol
LogP4.17
Rot. Bonds7

About 4-[5-[(3S)-3-(dimethylamino)piperidin-1-yl]-2-(pentan-2-ylamino)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol

4-[5-[(3S)-3-(dimethylamino)piperidin-1-yl]-2-(pentan-2-ylamino)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol (PubChem CID 155120228) has the molecular formula C25H40N6O and a molecular weight of 440.64 g/mol. Its IUPAC name is 4-[5-[(3S)-3-(dimethylamino)piperidin-1-yl]-2-(pentan-2-ylamino)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[5-[(3S)-3-(dimethylamino)piperidin-1-yl]-2-(pentan-2-ylamino)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
PubChem CID155120228
Molecular FormulaC25H40N6O
Molecular Weight440.64 g/mol
Exact Mass440.33
IUPAC Name4-[5-[(3S)-3-(dimethylamino)piperidin-1-yl]-2-(pentan-2-ylamino)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
SMILESCCCC(C)Nc1ncc2c(N3CCC[C@H](N(C)C)C3)ncc(C3CCC(O)CC3)c2n1
InChIInChI=1S/C25H40N6O/c1-5-7-17(2)28-25-27-15-22-23(29-25)21(18-9-11-20(32)12-10-18)14-26-24(22)31-13-6-8-19(16-31)30(3)4/h14-15,17-20,32H,5-13,16H2,1-4H3,(H,27,28,29)/t17?,18?,19-,20?/m0/s1
InChIKeyXQOGMVIIKTWOIA-LWCMGDNJSA-N
XLogP4.17
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.64
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-(1-methylsulfonylpiperidin-4-yl)oxy-2-(pentan-2-ylamino)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
CID 137420276
4-[2-[[(2R)-butan-2-yl]amino]-5-(1-methylpiperidin-4-yl)oxypyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
CID 155120196
4-[5-ethoxy-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
CID 137420172
4-[2-[[(2S)-butan-2-yl]amino]-5-(5-hydroxypentoxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
CID 155120191
4-[[2-[[(2S)-butan-2-yl]amino]-8-(4-hydroxycyclohexyl)pyrido[4,3-d]pyrimidin-5-yl]oxymethyl]bicyclo[2.2.2]octan-1-ol
CID 137420346
4-[5-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 146402947
4-[5-(1-butan-2-ylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 146403019
4-[5-[3-(morpholin-4-ylmethyl)cyclobutyl]oxy-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
CID 137420267
4-[3-[1-(cyclohexylmethyl)piperidin-4-yl]-6-[[(2S)-pentan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
CID 153365717
4-[5-piperidin-4-yloxy-2-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
CID 155120004
4-[3-(dimethylamino)piperidin-1-yl]-5-fluoro-N-propylpyrimidin-2-amine
CID 80856544
4-[2-(2-methylpentyl)-5-[(3R)-1-methylpiperidin-3-yl]oxypyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
CID 160591031

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3S)-3-(dimethylamino)piperidin-1-yl]-2-(pentan-2-ylamino)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol?
The IUPAC name of 4-[5-[(3S)-3-(dimethylamino)piperidin-1-yl]-2-(pentan-2-ylamino)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol (CID 155120228) is 4-[5-[(3S)-3-(dimethylamino)piperidin-1-yl]-2-(pentan-2-ylamino)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[5-[(3S)-3-(dimethylamino)piperidin-1-yl]-2-(pentan-2-ylamino)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[5-[(3S)-3-(dimethylamino)piperidin-1-yl]-2-(pentan-2-ylamino)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol is CCCC(C)Nc1ncc2c(N3CCC[C@H](N(C)C)C3)ncc(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[5-[(3S)-3-(dimethylamino)piperidin-1-yl]-2-(pentan-2-ylamino)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol?
The InChIKey is XQOGMVIIKTWOIA-LWCMGDNJSA-N. The full InChI is InChI=1S/C25H40N6O/c1-5-7-17(2)28-25-27-15-22-23(29-25)21(18-9-11-20(32)12-10-18)14-26-24(22)31-13-6-8-19(16-31)30(3)4/h14-15,17-20,32H,5-13,16H2,1-4H3,(H,27,28,29)/t17?,18?,19-,20?/m0/s1.
What are the key properties of 4-[5-[(3S)-3-(dimethylamino)piperidin-1-yl]-2-(pentan-2-ylamino)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol?
4-[5-[(3S)-3-(dimethylamino)piperidin-1-yl]-2-(pentan-2-ylamino)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol has a molecular weight of 440.64 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3S)-3-(dimethylamino)piperidin-1-yl]-2-(pentan-2-ylamino)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol is sourced from PubChem (CID 155120228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).