N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[[4-[6-methyl-3-(pyrrolidin-1-ylmethyl)cyclohexa-1,3-dien-1-yl]phenyl]methyl]-2-oxoacetamide

C30H40N6O3 — CID 91502142

IUPACN-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[[4-[6-methyl-3-(pyrrolidin-1-ylmethyl)cyclohexa-1,3-dien-1-yl]phenyl]methyl]-2-oxoacetamide
SMILESCCCCOc1nc(N)c(NC)c(N(Cc2ccc(C3=CC(CN4CCCC4)=CCC3C)cc2)C(=O)C=O)n1
InChIInChI=1S/C30H40N6O3/c1-4-5-16-39-30-33-28(31)27(32-3)29(34-30)36(26(38)20-37)19-22-10-12-24(13-11-22)25-17-23(9-8-21(25)2)18-35-14-6-7-15-35/h9-13,17,20-21,32H,4-8,14-16,18-19H2,1-3H3,(H2,31,33,34)
InChIKeyAJRSSRSSGLJVKF-UHFFFAOYSA-N
MW532.69 g/mol
LogP4.46
Rot. Bonds12

About N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[[4-[6-methyl-3-(pyrrolidin-1-ylmethyl)cyclohexa-1,3-dien-1-yl]phenyl]methyl]-2-oxoacetamide

N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[[4-[6-methyl-3-(pyrrolidin-1-ylmethyl)cyclohexa-1,3-dien-1-yl]phenyl]methyl]-2-oxoacetamide (PubChem CID 91502142) has the molecular formula C30H40N6O3 and a molecular weight of 532.69 g/mol. Its IUPAC name is N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[[4-[6-methyl-3-(pyrrolidin-1-ylmethyl)cyclohexa-1,3-dien-1-yl]phenyl]methyl]-2-oxoacetamide.

Molecular Properties

Compound NameN-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[[4-[6-methyl-3-(pyrrolidin-1-ylmethyl)cyclohexa-1,3-dien-1-yl]phenyl]methyl]-2-oxoacetamide
PubChem CID91502142
Molecular FormulaC30H40N6O3
Molecular Weight532.69 g/mol
Exact Mass532.32
IUPAC NameN-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[[4-[6-methyl-3-(pyrrolidin-1-ylmethyl)cyclohexa-1,3-dien-1-yl]phenyl]methyl]-2-oxoacetamide
SMILESCCCCOc1nc(N)c(NC)c(N(Cc2ccc(C3=CC(CN4CCCC4)=CCC3C)cc2)C(=O)C=O)n1
InChIInChI=1S/C30H40N6O3/c1-4-5-16-39-30-33-28(31)27(32-3)29(34-30)36(26(38)20-37)19-22-10-12-24(13-11-22)25-17-23(9-8-21(25)2)18-35-14-6-7-15-35/h9-13,17,20-21,32H,4-8,14-16,18-19H2,1-3H3,(H2,31,33,34)
InChIKeyAJRSSRSSGLJVKF-UHFFFAOYSA-N
XLogP4.46
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[(4-propylphenyl)methyl]formamide
CID 178057739
N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[3-[4-[(dimethylamino)methyl]phenoxy]propyl]formamide
CID 145477248
N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[[4-[[4-[7-(6-aminooxyhexanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]methyl]phenyl]methyl]formamide
CID 178057704
2-[3-[4-[5-[[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-formylamino]pentyl]piperazin-1-yl]phenyl]acetic acid
CID 143428635
2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;formic acid
CID 130194496
4-amino-2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
CID 146187717
4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyrimidine-5-carbaldehyde
CID 149353681
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pteridine-7,1'-cyclopropane]-6-one
CID 134382172
4-amino-2-butoxy-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;1-methylpyrrolidine;pentane
CID 144997159
4-amino-2-butoxy-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
CID 147112630
4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-7-hydroxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-6-one
CID 151334644

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[[4-[6-methyl-3-(pyrrolidin-1-ylmethyl)cyclohexa-1,3-dien-1-yl]phenyl]methyl]-2-oxoacetamide?
The IUPAC name of N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[[4-[6-methyl-3-(pyrrolidin-1-ylmethyl)cyclohexa-1,3-dien-1-yl]phenyl]methyl]-2-oxoacetamide (CID 91502142) is N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[[4-[6-methyl-3-(pyrrolidin-1-ylmethyl)cyclohexa-1,3-dien-1-yl]phenyl]methyl]-2-oxoacetamide.
What is the SMILES notation for N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[[4-[6-methyl-3-(pyrrolidin-1-ylmethyl)cyclohexa-1,3-dien-1-yl]phenyl]methyl]-2-oxoacetamide?
The canonical SMILES for N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[[4-[6-methyl-3-(pyrrolidin-1-ylmethyl)cyclohexa-1,3-dien-1-yl]phenyl]methyl]-2-oxoacetamide is CCCCOc1nc(N)c(NC)c(N(Cc2ccc(C3=CC(CN4CCCC4)=CCC3C)cc2)C(=O)C=O)n1.
What is the InChIKey of N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[[4-[6-methyl-3-(pyrrolidin-1-ylmethyl)cyclohexa-1,3-dien-1-yl]phenyl]methyl]-2-oxoacetamide?
The InChIKey is AJRSSRSSGLJVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O3/c1-4-5-16-39-30-33-28(31)27(32-3)29(34-30)36(26(38)20-37)19-22-10-12-24(13-11-22)25-17-23(9-8-21(25)2)18-35-14-6-7-15-35/h9-13,17,20-21,32H,4-8,14-16,18-19H2,1-3H3,(H2,31,33,34).
What are the key properties of N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[[4-[6-methyl-3-(pyrrolidin-1-ylmethyl)cyclohexa-1,3-dien-1-yl]phenyl]methyl]-2-oxoacetamide?
N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[[4-[6-methyl-3-(pyrrolidin-1-ylmethyl)cyclohexa-1,3-dien-1-yl]phenyl]methyl]-2-oxoacetamide has a molecular weight of 532.69 g/mol, XLogP of 4.46, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[[4-[6-methyl-3-(pyrrolidin-1-ylmethyl)cyclohexa-1,3-dien-1-yl]phenyl]methyl]-2-oxoacetamide is sourced from PubChem (CID 91502142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).