N-[4-[7-(3-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide

C25H29FN6O2 — CID 169489801

IUPACN-[4-[7-(3-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCN1CCN(CC(=O)Nc2ccc(C3=CN(c4cccc(F)c4)C4NCNC(=O)C34)cc2)CC1
InChIInChI=1S/C25H29FN6O2/c1-30-9-11-31(12-10-30)15-22(33)29-19-7-5-17(6-8-19)21-14-32(20-4-2-3-18(26)13-20)24-23(21)25(34)28-16-27-24/h2-8,13-14,23-24,27H,9-12,15-16H2,1H3,(H,28,34)(H,29,33)
InChIKeyBAIZRZWUUHGJBA-UHFFFAOYSA-N
MW464.55 g/mol
LogP1.49
Rot. Bonds5

About N-[4-[7-(3-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide

N-[4-[7-(3-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 169489801) has the molecular formula C25H29FN6O2 and a molecular weight of 464.55 g/mol. Its IUPAC name is N-[4-[7-(3-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-[7-(3-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
PubChem CID169489801
Molecular FormulaC25H29FN6O2
Molecular Weight464.55 g/mol
Exact Mass464.23
IUPAC NameN-[4-[7-(3-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCN1CCN(CC(=O)Nc2ccc(C3=CN(c4cccc(F)c4)C4NCNC(=O)C34)cc2)CC1
InChIInChI=1S/C25H29FN6O2/c1-30-9-11-31(12-10-30)15-22(33)29-19-7-5-17(6-8-19)21-14-32(20-4-2-3-18(26)13-20)24-23(21)25(34)28-16-27-24/h2-8,13-14,23-24,27H,9-12,15-16H2,1H3,(H,28,34)(H,29,33)
InChIKeyBAIZRZWUUHGJBA-UHFFFAOYSA-N
XLogP1.49
TPSA79.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[4-[7-(3-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide with MolForge

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Related Compounds

N-[4-[4-chloro-7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 138555572
N-(4-fluorophenyl)-2-[4-[2-(3-methylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 9435872
N-(4-fluorophenyl)-2-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide
CID 17039233
N-(4-fluorophenyl)-2-[(2R)-1-[2-(4-methylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide
CID 29044636
N-(3-acetamidophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 45366461
N-(4-fluorophenyl)-2-[4-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 8719254
4-[2-(3-fluoroanilino)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
CID 17397265
N-(4-fluorophenyl)-2-[4-[2-(3-methoxyanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 7336695
N-(3-fluorophenyl)-2-[4-(3-methylbut-2-enyl)piperazin-1-yl]acetamide
CID 8690682
(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 9433613
2-[4-[cyclopropyl-[(3-fluorophenyl)methyl]amino]piperidin-1-yl]-N-(4-fluorophenyl)acetamide
CID 59161883
2-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-N-phenylacetamide
CID 36947804

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-(3-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of N-[4-[7-(3-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide (CID 169489801) is N-[4-[7-(3-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[4-[7-(3-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[4-[7-(3-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide is CN1CCN(CC(=O)Nc2ccc(C3=CN(c4cccc(F)c4)C4NCNC(=O)C34)cc2)CC1.
What is the InChIKey of N-[4-[7-(3-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is BAIZRZWUUHGJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O2/c1-30-9-11-31(12-10-30)15-22(33)29-19-7-5-17(6-8-19)21-14-32(20-4-2-3-18(26)13-20)24-23(21)25(34)28-16-27-24/h2-8,13-14,23-24,27H,9-12,15-16H2,1H3,(H,28,34)(H,29,33).
What are the key properties of N-[4-[7-(3-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide?
N-[4-[7-(3-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 464.55 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-(3-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 169489801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).