N-[3-[7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetamide

C27H30N6O3 — CID 175062797

IUPACN-[3-[7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetamide
SMILESCOc1ccc(CN2C(=O)Cc3c(-c4cccc(NC(C)=O)c4)nc(N4CCN(C)CC4)nc32)cc1
InChIInChI=1S/C27H30N6O3/c1-18(34)28-21-6-4-5-20(15-21)25-23-16-24(35)33(17-19-7-9-22(36-3)10-8-19)26(23)30-27(29-25)32-13-11-31(2)12-14-32/h4-10,15H,11-14,16-17H2,1-3H3,(H,28,34)
InChIKeyPHJAIOLLTCSZDT-UHFFFAOYSA-N
MW486.58 g/mol
LogP2.95
Rot. Bonds6

About N-[3-[7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetamide

N-[3-[7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetamide (PubChem CID 175062797) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is N-[3-[7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetamide
PubChem CID175062797
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC NameN-[3-[7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetamide
SMILESCOc1ccc(CN2C(=O)Cc3c(-c4cccc(NC(C)=O)c4)nc(N4CCN(C)CC4)nc32)cc1
InChIInChI=1S/C27H30N6O3/c1-18(34)28-21-6-4-5-20(15-21)25-23-16-24(35)33(17-19-7-9-22(36-3)10-8-19)26(23)30-27(29-25)32-13-11-31(2)12-14-32/h4-10,15H,11-14,16-17H2,1-3H3,(H,28,34)
InChIKeyPHJAIOLLTCSZDT-UHFFFAOYSA-N
XLogP2.95
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(6-amino-3-pyridinyl)-7-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 175060460
N-(3-acetamidophenyl)-2-[1-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 75356866
4-[(4-methoxyphenyl)methyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 17184547
N-(3-acetamidophenyl)-3-(4-methoxyphenyl)propanamide
CID 2671013
N-[2-[2-[7-[(4-methoxyphenyl)methyl]-4-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 110261737
2-[1-(cyclopentanecarbonyl)piperidin-2-yl]-7-[(4-methoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261627
N-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-4-phenyl-1,3-thiazole-5-carboxamide
CID 7998095
2-(3-acetamidophenyl)-5-methoxybenzoic acid
CID 53227035
methyl 1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
CID 754863
4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-N-(3-iodophenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 59244836
N-[3-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide
CID 8708121
(2S)-N-(3-acetylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 9130125

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetamide (CID 175062797) is N-[3-[7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetamide is COc1ccc(CN2C(=O)Cc3c(-c4cccc(NC(C)=O)c4)nc(N4CCN(C)CC4)nc32)cc1.
What is the InChIKey of N-[3-[7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetamide?
The InChIKey is PHJAIOLLTCSZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-18(34)28-21-6-4-5-20(15-21)25-23-16-24(35)33(17-19-7-9-22(36-3)10-8-19)26(23)30-27(29-25)32-13-11-31(2)12-14-32/h4-10,15H,11-14,16-17H2,1-3H3,(H,28,34).
What are the key properties of N-[3-[7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetamide?
N-[3-[7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetamide has a molecular weight of 486.58 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 175062797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).