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

C19H22N6O3 — CID 118369882

IUPACN-(1,3-benzoxazol-2-ylmethyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESC[C@@H](CO)Nc1ncc2c(n1)CN(C(=O)NCc1nc3ccccc3o1)CC2
InChIInChI=1S/C19H22N6O3/c1-12(11-26)22-18-20-8-13-6-7-25(10-15(13)24-18)19(27)21-9-17-23-14-4-2-3-5-16(14)28-17/h2-5,8,12,26H,6-7,9-11H2,1H3,(H,21,27)(H,20,22,24)/t12-/m0/s1
InChIKeyVPZHKHWCTDGGGJ-LBPRGKRZSA-N
MW382.42 g/mol
LogP1.68
Rot. Bonds5

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

N-(1,3-benzoxazol-2-ylmethyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 118369882) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is N-(1,3-benzoxazol-2-ylmethyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzoxazol-2-ylmethyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID118369882
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC NameN-(1,3-benzoxazol-2-ylmethyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESC[C@@H](CO)Nc1ncc2c(n1)CN(C(=O)NCc1nc3ccccc3o1)CC2
InChIInChI=1S/C19H22N6O3/c1-12(11-26)22-18-20-8-13-6-7-25(10-15(13)24-18)19(27)21-9-17-23-14-4-2-3-5-16(14)28-17/h2-5,8,12,26H,6-7,9-11H2,1H3,(H,21,27)(H,20,22,24)/t12-/m0/s1
InChIKeyVPZHKHWCTDGGGJ-LBPRGKRZSA-N
XLogP1.68
TPSA116.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3-acetamidophenyl)methyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 123184620
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
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-[[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-[(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-[(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-(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
2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 140626494

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzoxazol-2-ylmethyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of 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) is N-(1,3-benzoxazol-2-ylmethyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-(1,3-benzoxazol-2-ylmethyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-(1,3-benzoxazol-2-ylmethyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is C[C@@H](CO)Nc1ncc2c(n1)CN(C(=O)NCc1nc3ccccc3o1)CC2.
What is the InChIKey of N-(1,3-benzoxazol-2-ylmethyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is VPZHKHWCTDGGGJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22N6O3/c1-12(11-26)22-18-20-8-13-6-7-25(10-15(13)24-18)19(27)21-9-17-23-14-4-2-3-5-16(14)28-17/h2-5,8,12,26H,6-7,9-11H2,1H3,(H,21,27)(H,20,22,24)/t12-/m0/s1.
What are the key properties of N-(1,3-benzoxazol-2-ylmethyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-(1,3-benzoxazol-2-ylmethyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 382.42 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzoxazol-2-ylmethyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 118369882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).