N-[(3-acetamidophenyl)methyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C20H26N6O3 — CID 123184620

IUPACN-[(3-acetamidophenyl)methyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC(=O)Nc1cccc(CNC(=O)N2CCc3cnc(NC(C)CO)nc3C2)c1
InChIInChI=1S/C20H26N6O3/c1-13(12-27)23-19-21-10-16-6-7-26(11-18(16)25-19)20(29)22-9-15-4-3-5-17(8-15)24-14(2)28/h3-5,8,10,13,27H,6-7,9,11-12H2,1-2H3,(H,22,29)(H,24,28)(H,21,23,25)
InChIKeyQWPJNSFUAMWWFT-UHFFFAOYSA-N
MW398.47 g/mol
LogP1.50
Rot. Bonds6

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

N-[(3-acetamidophenyl)methyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 123184620) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is N-[(3-acetamidophenyl)methyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(3-acetamidophenyl)methyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID123184620
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC NameN-[(3-acetamidophenyl)methyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC(=O)Nc1cccc(CNC(=O)N2CCc3cnc(NC(C)CO)nc3C2)c1
InChIInChI=1S/C20H26N6O3/c1-13(12-27)23-19-21-10-16-6-7-26(11-18(16)25-19)20(29)22-9-15-4-3-5-17(8-15)24-14(2)28/h3-5,8,10,13,27H,6-7,9,11-12H2,1-2H3,(H,22,29)(H,24,28)(H,21,23,25)
InChIKeyQWPJNSFUAMWWFT-UHFFFAOYSA-N
XLogP1.50
TPSA119.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118369598
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118369686
N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118369881
N-(1,3-benzoxazol-2-ylmethyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118369882
2-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[(1R,2S)-2-phenylcyclopropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118030043
N-[(1S)-1-(3,4-dichlorophenyl)-2-methoxyethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118030068
N-[(1R)-1-[4-(4-fluorophenoxy)phenyl]ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118369620
N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118369822
N-[(1R)-1-(3-fluoro-4-methoxyphenyl)propyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118369599
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118369687
N-[1-(3-fluoro-4-methoxyphenyl)butyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 140626324
N-[3-amino-1-(3-chlorophenyl)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 140626419

Frequently Asked Questions

What is the IUPAC name of N-[(3-acetamidophenyl)methyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(3-acetamidophenyl)methyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 123184620) is N-[(3-acetamidophenyl)methyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(3-acetamidophenyl)methyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(3-acetamidophenyl)methyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is CC(=O)Nc1cccc(CNC(=O)N2CCc3cnc(NC(C)CO)nc3C2)c1.
What is the InChIKey of N-[(3-acetamidophenyl)methyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is QWPJNSFUAMWWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3/c1-13(12-27)23-19-21-10-16-6-7-26(11-18(16)25-19)20(29)22-9-15-4-3-5-17(8-15)24-14(2)28/h3-5,8,10,13,27H,6-7,9,11-12H2,1-2H3,(H,22,29)(H,24,28)(H,21,23,25).
What are the key properties of N-[(3-acetamidophenyl)methyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[(3-acetamidophenyl)methyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 398.47 g/mol, XLogP of 1.50, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-acetamidophenyl)methyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 123184620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).