N-[(2S)-1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C20H26ClN5O2 — CID 118369697

IUPACN-[(2S)-1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC(C)Nc1ncc2c(n1)CN(C(=O)N[C@H](CO)Cc1ccc(Cl)cc1)CC2
InChIInChI=1S/C20H26ClN5O2/c1-13(2)23-19-22-10-15-7-8-26(11-18(15)25-19)20(28)24-17(12-27)9-14-3-5-16(21)6-4-14/h3-6,10,13,17,27H,7-9,11-12H2,1-2H3,(H,24,28)(H,22,23,25)/t17-/m0/s1
InChIKeyXLRDAQUUPXAIIS-KRWDZBQOSA-N
MW403.91 g/mol
LogP2.62
Rot. Bonds6

About N-[(2S)-1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[(2S)-1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 118369697) has the molecular formula C20H26ClN5O2 and a molecular weight of 403.91 g/mol. Its IUPAC name is N-[(2S)-1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID118369697
Molecular FormulaC20H26ClN5O2
Molecular Weight403.91 g/mol
Exact Mass403.18
IUPAC NameN-[(2S)-1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC(C)Nc1ncc2c(n1)CN(C(=O)N[C@H](CO)Cc1ccc(Cl)cc1)CC2
InChIInChI=1S/C20H26ClN5O2/c1-13(2)23-19-22-10-15-7-8-26(11-18(15)25-19)20(28)24-17(12-27)9-14-3-5-16(21)6-4-14/h3-6,10,13,17,27H,7-9,11-12H2,1-2H3,(H,24,28)(H,22,23,25)/t17-/m0/s1
InChIKeyXLRDAQUUPXAIIS-KRWDZBQOSA-N
XLogP2.62
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(2S)-1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 118369697) is N-[(2S)-1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(2S)-1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(2S)-1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is CC(C)Nc1ncc2c(n1)CN(C(=O)N[C@H](CO)Cc1ccc(Cl)cc1)CC2.
What is the InChIKey of N-[(2S)-1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is XLRDAQUUPXAIIS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26ClN5O2/c1-13(2)23-19-22-10-15-7-8-26(11-18(15)25-19)20(28)24-17(12-27)9-14-3-5-16(21)6-4-14/h3-6,10,13,17,27H,7-9,11-12H2,1-2H3,(H,24,28)(H,22,23,25)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[(2S)-1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 403.91 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 118369697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).