N-(4-acetylphenyl)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide

C30H37N7O3 — CID 155530931

IUPACN-(4-acetylphenyl)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCC(=O)c1ccc(NC(=O)N2CCN(c3ccnc(Nc4ccc(OCCCN5CCCC5)cc4)n3)CC2)cc1
InChIInChI=1S/C30H37N7O3/c1-23(38)24-5-7-26(8-6-24)33-30(39)37-20-18-36(19-21-37)28-13-14-31-29(34-28)32-25-9-11-27(12-10-25)40-22-4-17-35-15-2-3-16-35/h5-14H,2-4,15-22H2,1H3,(H,33,39)(H,31,32,34)
InChIKeySVFQWNMUBYSIPG-UHFFFAOYSA-N
MW543.67 g/mol
LogP4.64
Rot. Bonds10

About N-(4-acetylphenyl)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide

N-(4-acetylphenyl)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 155530931) has the molecular formula C30H37N7O3 and a molecular weight of 543.67 g/mol. Its IUPAC name is N-(4-acetylphenyl)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID155530931
Molecular FormulaC30H37N7O3
Molecular Weight543.67 g/mol
Exact Mass543.30
IUPAC NameN-(4-acetylphenyl)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCC(=O)c1ccc(NC(=O)N2CCN(c3ccnc(Nc4ccc(OCCCN5CCCC5)cc4)n3)CC2)cc1
InChIInChI=1S/C30H37N7O3/c1-23(38)24-5-7-26(8-6-24)33-30(39)37-20-18-36(19-21-37)28-13-14-31-29(34-28)32-25-9-11-27(12-10-25)40-22-4-17-35-15-2-3-16-35/h5-14H,2-4,15-22H2,1H3,(H,33,39)(H,31,32,34)
InChIKeySVFQWNMUBYSIPG-UHFFFAOYSA-N
XLogP4.64
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Pyrido[2,3-d]pyrimidin-7-one deriv. 28
CID 5328641
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CID 5328650
3-(2,6-Dichlorophenyl)-1-methyl-7-({4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}amino)-1,2-dihydro-1,6-naphthyridin-2-one
CID 5328719
6-(2,6-dichlorophenyl)-2-[(4-ethoxyphenyl)amino]-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330525
(2S)-3-cyclohexyl-2-({4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl}formamido)-N-{2-[(4-methoxyphenyl)amino]ethyl}propanamide
CID 23648340
N-{3-[(3-{4-[(4-Methoxyphenyl)amino]-1,3,5-Triazin-2-Yl}pyridin-2-Yl)amino]-4-Methylphenyl}-4-[(4-Methylpiperazin-1-Yl)methyl]benzamide
CID 25195368
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 10
CID 57340657
2-[2-Ethoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one
CID 91864635
[3-Methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 58539094
(4-(5-Bromo-4-(methylamino)pyrimidin-2-ylamino)-3-methoxyphenyl)(morpholino)methanone
CID 58539140
Cdk7-IN-25
CID 122550796
6-(2,6-dichlorophenyl)-2-({4-[3-(dimethylamino)propoxy]phenyl}amino)-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327907

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(4-acetylphenyl)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide (CID 155530931) is N-(4-acetylphenyl)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-acetylphenyl)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-acetylphenyl)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide is CC(=O)c1ccc(NC(=O)N2CCN(c3ccnc(Nc4ccc(OCCCN5CCCC5)cc4)n3)CC2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is SVFQWNMUBYSIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O3/c1-23(38)24-5-7-26(8-6-24)33-30(39)37-20-18-36(19-21-37)28-13-14-31-29(34-28)32-25-9-11-27(12-10-25)40-22-4-17-35-15-2-3-16-35/h5-14H,2-4,15-22H2,1H3,(H,33,39)(H,31,32,34).
What are the key properties of N-(4-acetylphenyl)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide?
N-(4-acetylphenyl)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 543.67 g/mol, XLogP of 4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 155530931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).