2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one

C24H32N6O3 — CID 58016003

IUPAC2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCC(CC)N1C(=O)Cc2cnc(Nc3cc(C(=O)N4CCN(C)CC4)ccc3OC)nc21
InChIInChI=1S/C24H32N6O3/c1-5-18(6-2)30-21(31)14-17-15-25-24(27-22(17)30)26-19-13-16(7-8-20(19)33-4)23(32)29-11-9-28(3)10-12-29/h7-8,13,15,18H,5-6,9-12,14H2,1-4H3,(H,25,26,27)
InChIKeyZYJYLMLYKWKHNY-UHFFFAOYSA-N
MW452.56 g/mol
LogP2.69
Rot. Bonds7

About 2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one

2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58016003) has the molecular formula C24H32N6O3 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58016003
Molecular FormulaC24H32N6O3
Molecular Weight452.56 g/mol
Exact Mass452.25
IUPAC Name2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCC(CC)N1C(=O)Cc2cnc(Nc3cc(C(=O)N4CCN(C)CC4)ccc3OC)nc21
InChIInChI=1S/C24H32N6O3/c1-5-18(6-2)30-21(31)14-17-15-25-24(27-22(17)30)26-19-13-16(7-8-20(19)33-4)23(32)29-11-9-28(3)10-12-29/h7-8,13,15,18H,5-6,9-12,14H2,1-4H3,(H,25,26,27)
InChIKeyZYJYLMLYKWKHNY-UHFFFAOYSA-N
XLogP2.69
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-ethyl-2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5-methyl-8-propan-2-yl-7H-pteridin-6-one
CID 166167998
[2-(5-chloro-2-methoxyanilino)pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 109253752
N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
CID 95178992
2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 46843770
N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]propanamide
CID 95178995
[2-(2-methoxyanilino)pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 109253755
2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide
CID 59737708
1-[3-[[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 174335082
13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
CID 90431734
4-[(7-ethyl-5-methyl-6-oxo-8-pentan-3-yl-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid
CID 143660516
10-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 90431753
[4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
CID 167428507

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58016003) is 2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCC(CC)N1C(=O)Cc2cnc(Nc3cc(C(=O)N4CCN(C)CC4)ccc3OC)nc21.
What is the InChIKey of 2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is ZYJYLMLYKWKHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O3/c1-5-18(6-2)30-21(31)14-17-15-25-24(27-22(17)30)26-19-13-16(7-8-20(19)33-4)23(32)29-11-9-28(3)10-12-29/h7-8,13,15,18H,5-6,9-12,14H2,1-4H3,(H,25,26,27).
What are the key properties of 2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 452.56 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58016003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).