5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[3-(diethylamino)-2-hydroxypropyl]-4-methyl-1H-pyrrole-2-carboxamide

C26H29ClFN7O3 — CID 5329246

IUPAC5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[3-(diethylamino)-2-hydroxypropyl]-4-methyl-1H-pyrrole-2-carboxamide
SMILESCCN(CC)CC(O)CNC(=O)c1cc(C)c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]1
InChIInChI=1S/C26H29ClFN7O3/c1-4-35(5-2)12-16(36)11-29-26(38)21-8-14(3)20(33-21)10-17-22-23(30-13-31-24(22)34-25(17)37)32-15-6-7-19(28)18(27)9-15/h6-10,13,16,33,36H,4-5,11-12H2,1-3H3,(H,29,38)(H2,30,31,32,34,37)/b17-10-
InChIKeyCBPCSPAXUJCCML-YVLHZVERSA-N
MW542.02 g/mol
LogP3.57
Rot. Bonds10

About 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[3-(diethylamino)-2-hydroxypropyl]-4-methyl-1H-pyrrole-2-carboxamide

5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[3-(diethylamino)-2-hydroxypropyl]-4-methyl-1H-pyrrole-2-carboxamide (PubChem CID 5329246) has the molecular formula C26H29ClFN7O3 and a molecular weight of 542.02 g/mol. Its IUPAC name is 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[3-(diethylamino)-2-hydroxypropyl]-4-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[3-(diethylamino)-2-hydroxypropyl]-4-methyl-1H-pyrrole-2-carboxamide
PubChem CID5329246
Molecular FormulaC26H29ClFN7O3
Molecular Weight542.02 g/mol
Exact Mass541.20
IUPAC Name5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[3-(diethylamino)-2-hydroxypropyl]-4-methyl-1H-pyrrole-2-carboxamide
SMILESCCN(CC)CC(O)CNC(=O)c1cc(C)c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]1
InChIInChI=1S/C26H29ClFN7O3/c1-4-35(5-2)12-16(36)11-29-26(38)21-8-14(3)20(33-21)10-17-22-23(30-13-31-24(22)34-25(17)37)32-15-6-7-19(28)18(27)9-15/h6-10,13,16,33,36H,4-5,11-12H2,1-3H3,(H,29,38)(H2,30,31,32,34,37)/b17-10-
InChIKeyCBPCSPAXUJCCML-YVLHZVERSA-N
XLogP3.57
TPSA135.27 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.02
LogP ≤ 53.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[3-(diethylamino)-2-hydroxypropyl]-4-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[3-(diethylamino)-2-hydroxypropyl]-4-methyl-1H-pyrrole-2-carboxamide (CID 5329246) is 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[3-(diethylamino)-2-hydroxypropyl]-4-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[3-(diethylamino)-2-hydroxypropyl]-4-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[3-(diethylamino)-2-hydroxypropyl]-4-methyl-1H-pyrrole-2-carboxamide is CCN(CC)CC(O)CNC(=O)c1cc(C)c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]1.
What is the InChIKey of 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[3-(diethylamino)-2-hydroxypropyl]-4-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is CBPCSPAXUJCCML-YVLHZVERSA-N. The full InChI is InChI=1S/C26H29ClFN7O3/c1-4-35(5-2)12-16(36)11-29-26(38)21-8-14(3)20(33-21)10-17-22-23(30-13-31-24(22)34-25(17)37)32-15-6-7-19(28)18(27)9-15/h6-10,13,16,33,36H,4-5,11-12H2,1-3H3,(H,29,38)(H2,30,31,32,34,37)/b17-10-.
What are the key properties of 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[3-(diethylamino)-2-hydroxypropyl]-4-methyl-1H-pyrrole-2-carboxamide?
5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[3-(diethylamino)-2-hydroxypropyl]-4-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 542.02 g/mol, XLogP of 3.57, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[3-(diethylamino)-2-hydroxypropyl]-4-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 5329246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).