1-[(3R)-3-[[5-(4-fluorobenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

C31H33FN8O2 — CID 176511555

IUPAC1-[(3R)-3-[[5-(4-fluorobenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]cc(C(=O)c4ccc(F)cc4)c23)C1
InChIInChI=1S/C31H33FN8O2/c1-3-26(41)40-13-12-23(19-40)34-30-27-25(28(42)20-4-6-21(32)7-5-20)18-33-29(27)36-31(37-30)35-22-8-10-24(11-9-22)39-16-14-38(2)15-17-39/h3-11,18,23H,1,12-17,19H2,2H3,(H3,33,34,35,36,37)/t23-/m1/s1
InChIKeyUMNFGEIPPQRURT-HSZRJFAPSA-N
MW568.66 g/mol
LogP4.02
Rot. Bonds8

About 1-[(3R)-3-[[5-(4-fluorobenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[[5-(4-fluorobenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 176511555) has the molecular formula C31H33FN8O2 and a molecular weight of 568.66 g/mol. Its IUPAC name is 1-[(3R)-3-[[5-(4-fluorobenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[5-(4-fluorobenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID176511555
Molecular FormulaC31H33FN8O2
Molecular Weight568.66 g/mol
Exact Mass568.27
IUPAC Name1-[(3R)-3-[[5-(4-fluorobenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]cc(C(=O)c4ccc(F)cc4)c23)C1
InChIInChI=1S/C31H33FN8O2/c1-3-26(41)40-13-12-23(19-40)34-30-27-25(28(42)20-4-6-21(32)7-5-20)18-33-29(27)36-31(37-30)35-22-8-10-24(11-9-22)39-16-14-38(2)15-17-39/h3-11,18,23H,1,12-17,19H2,2H3,(H3,33,34,35,36,37)/t23-/m1/s1
InChIKeyUMNFGEIPPQRURT-HSZRJFAPSA-N
XLogP4.02
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.66
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 90116675
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CID 56834890
2-((2-((2-Methyl-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)benzamide
CID 25218593
3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-(2-hydroxyethyl)benzamide
CID 44543082
2-{1H-pyrrolo[2,3-b]pyridin-4-yl}-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11557879
N-{4-[4-Amino-7-(Propan-2-Yl)-7h-Pyrrolo[2,3-D]pyrimidine-5-Carbonyl]pyridin-2-Yl}-N'-(2,4-Difluorophenyl)urea
CID 68904737
2-(4-Cyanophenyl)-N-{5-[7-(Propan-2-Yl)-7h-Pyrrolo[2,3-D]pyrimidine-5-Carbonyl]pyridin-3-Yl}acetamide
CID 70847539
(3S)-N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 90116353
5-(2-cyclopropylpyrimidin-5-yl)-3-(3-((ethyl(methyl)sulfamoyl)amino)-2,6-difluorobenzoyl)-1H-pyrrolo(2,3-b)pyridine
CID 90116945
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CID 507860
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CID 507883

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[5-(4-fluorobenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[[5-(4-fluorobenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 176511555) is 1-[(3R)-3-[[5-(4-fluorobenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[[5-(4-fluorobenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[[5-(4-fluorobenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]cc(C(=O)c4ccc(F)cc4)c23)C1.
What is the InChIKey of 1-[(3R)-3-[[5-(4-fluorobenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is UMNFGEIPPQRURT-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H33FN8O2/c1-3-26(41)40-13-12-23(19-40)34-30-27-25(28(42)20-4-6-21(32)7-5-20)18-33-29(27)36-31(37-30)35-22-8-10-24(11-9-22)39-16-14-38(2)15-17-39/h3-11,18,23H,1,12-17,19H2,2H3,(H3,33,34,35,36,37)/t23-/m1/s1.
What are the key properties of 1-[(3R)-3-[[5-(4-fluorobenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[[5-(4-fluorobenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 568.66 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[5-(4-fluorobenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 176511555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).