N-(4-ethoxyphenyl)-4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide

C31H31N7O3 — CID 42875050

IUPACN-(4-ethoxyphenyl)-4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCN(c3nc(Cc4ccc(C)cc4)nc4onc(-c5cccnc5)c34)CC2)cc1
InChIInChI=1S/C31H31N7O3/c1-3-40-25-12-10-24(11-13-25)33-31(39)38-17-15-37(16-18-38)29-27-28(23-5-4-14-32-20-23)36-41-30(27)35-26(34-29)19-22-8-6-21(2)7-9-22/h4-14,20H,3,15-19H2,1-2H3,(H,33,39)
InChIKeyRLOYQOPPLIHSNH-UHFFFAOYSA-N
MW549.64 g/mol
LogP5.33
Rot. Bonds7

About N-(4-ethoxyphenyl)-4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide

N-(4-ethoxyphenyl)-4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 42875050) has the molecular formula C31H31N7O3 and a molecular weight of 549.64 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID42875050
Molecular FormulaC31H31N7O3
Molecular Weight549.64 g/mol
Exact Mass549.25
IUPAC NameN-(4-ethoxyphenyl)-4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCN(c3nc(Cc4ccc(C)cc4)nc4onc(-c5cccnc5)c34)CC2)cc1
InChIInChI=1S/C31H31N7O3/c1-3-40-25-12-10-24(11-13-25)33-31(39)38-17-15-37(16-18-38)29-27-28(23-5-4-14-32-20-23)36-41-30(27)35-26(34-29)19-22-8-6-21(2)7-9-22/h4-14,20H,3,15-19H2,1-2H3,(H,33,39)
InChIKeyRLOYQOPPLIHSNH-UHFFFAOYSA-N
XLogP5.33
TPSA109.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 46076877
2-(4-fluorophenyl)-1-[4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 46076442
6-[(4-methylphenyl)methyl]-4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidine
CID 46077034
N-(4-ethoxyphenyl)-3-(3-phenyl-4-piperidin-1-yl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 53115750
N-(4-ethoxyphenyl)-4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 42799978
4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-phenyl-1,4-diazepane-1-carboxamide
CID 46076920
4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-butyl-1,4-diazepane-1-carboxamide
CID 46076934
N-(4-ethoxyphenyl)-4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide
CID 4141793
4-[6-benzyl-3-(4-tert-butylphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-(3-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 46076940
N-(2,6-dimethylphenyl)-4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 46076832
1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
CID 42874951
N-(4-ethoxyphenyl)-4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carboxamide
CID 50780303

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide (CID 42875050) is N-(4-ethoxyphenyl)-4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide is CCOc1ccc(NC(=O)N2CCN(c3nc(Cc4ccc(C)cc4)nc4onc(-c5cccnc5)c34)CC2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is RLOYQOPPLIHSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O3/c1-3-40-25-12-10-24(11-13-25)33-31(39)38-17-15-37(16-18-38)29-27-28(23-5-4-14-32-20-23)36-41-30(27)35-26(34-29)19-22-8-6-21(2)7-9-22/h4-14,20H,3,15-19H2,1-2H3,(H,33,39).
What are the key properties of N-(4-ethoxyphenyl)-4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide?
N-(4-ethoxyphenyl)-4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 549.64 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 42875050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).