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

C25H27ClFN7O2 — CID 5329244

IUPAC5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-2-carboxamide
SMILESCCN(CC)CCNC(=O)c1cc(C)c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]1
InChIInChI=1S/C25H27ClFN7O2/c1-4-34(5-2)9-8-28-25(36)20-10-14(3)19(32-20)12-16-21-22(29-13-30-23(21)33-24(16)35)31-15-6-7-18(27)17(26)11-15/h6-7,10-13,32H,4-5,8-9H2,1-3H3,(H,28,36)(H2,29,30,31,33,35)/b16-12-
InChIKeySXQLWNOERMLQGM-VBKFSLOCSA-N
MW511.99 g/mol
LogP4.21
Rot. Bonds9

About 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-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-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-2-carboxamide (PubChem CID 5329244) has the molecular formula C25H27ClFN7O2 and a molecular weight of 511.99 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-[2-(diethylamino)ethyl]-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-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-2-carboxamide
PubChem CID5329244
Molecular FormulaC25H27ClFN7O2
Molecular Weight511.99 g/mol
Exact Mass511.19
IUPAC Name5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-2-carboxamide
SMILESCCN(CC)CCNC(=O)c1cc(C)c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]1
InChIInChI=1S/C25H27ClFN7O2/c1-4-34(5-2)9-8-28-25(36)20-10-14(3)19(32-20)12-16-21-22(29-13-30-23(21)33-24(16)35)31-15-6-7-18(27)17(26)11-15/h6-7,10-13,32H,4-5,8-9H2,1-3H3,(H,28,36)(H2,29,30,31,33,35)/b16-12-
InChIKeySXQLWNOERMLQGM-VBKFSLOCSA-N
XLogP4.21
TPSA115.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.99
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[2-(diethylamino)ethyl]-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-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-2-carboxamide (CID 5329244) is 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-[2-(diethylamino)ethyl]-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-[2-(diethylamino)ethyl]-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-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-2-carboxamide is CCN(CC)CCNC(=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-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is SXQLWNOERMLQGM-VBKFSLOCSA-N. The full InChI is InChI=1S/C25H27ClFN7O2/c1-4-34(5-2)9-8-28-25(36)20-10-14(3)19(32-20)12-16-21-22(29-13-30-23(21)33-24(16)35)31-15-6-7-18(27)17(26)11-15/h6-7,10-13,32H,4-5,8-9H2,1-3H3,(H,28,36)(H2,29,30,31,33,35)/b16-12-.
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-[2-(diethylamino)ethyl]-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-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 511.99 g/mol, XLogP of 4.21, 9 rotatable bonds, 4 hydrogen bond donors, and 6 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-[2-(diethylamino)ethyl]-4-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 5329244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).