5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide

C26H27ClFN7O3 — CID 5329238

IUPAC5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide
SMILESCc1cc(C(=O)NCCN2CCOCC2)[nH]c1/C=C1\C(=O)N(C)c2ncnc(Nc3ccc(F)c(Cl)c3)c21
InChIInChI=1S/C26H27ClFN7O3/c1-15-11-21(25(36)29-5-6-35-7-9-38-10-8-35)33-20(15)13-17-22-23(30-14-31-24(22)34(2)26(17)37)32-16-3-4-19(28)18(27)12-16/h3-4,11-14,33H,5-10H2,1-2H3,(H,29,36)(H,30,31,32)/b17-13-
InChIKeyVZVRWQGDDKSERZ-LGMDPLHJSA-N
MW540.00 g/mol
LogP3.23
Rot. Bonds7

About 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide

5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide (PubChem CID 5329238) has the molecular formula C26H27ClFN7O3 and a molecular weight of 540.00 g/mol. Its IUPAC name is 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide
PubChem CID5329238
Molecular FormulaC26H27ClFN7O3
Molecular Weight540.00 g/mol
Exact Mass539.18
IUPAC Name5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide
SMILESCc1cc(C(=O)NCCN2CCOCC2)[nH]c1/C=C1\C(=O)N(C)c2ncnc(Nc3ccc(F)c(Cl)c3)c21
InChIInChI=1S/C26H27ClFN7O3/c1-15-11-21(25(36)29-5-6-35-7-9-38-10-8-35)33-20(15)13-17-22-23(30-14-31-24(22)34(2)26(17)37)32-16-3-4-19(28)18(27)12-16/h3-4,11-14,33H,5-10H2,1-2H3,(H,29,36)(H,30,31,32)/b17-13-
InChIKeyVZVRWQGDDKSERZ-LGMDPLHJSA-N
XLogP3.23
TPSA115.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.00
LogP ≤ 53.23
H-Bond Donors ≤ 53
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)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide (CID 5329238) is 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide is Cc1cc(C(=O)NCCN2CCOCC2)[nH]c1/C=C1\C(=O)N(C)c2ncnc(Nc3ccc(F)c(Cl)c3)c21.
What is the InChIKey of 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide?
The InChIKey is VZVRWQGDDKSERZ-LGMDPLHJSA-N. The full InChI is InChI=1S/C26H27ClFN7O3/c1-15-11-21(25(36)29-5-6-35-7-9-38-10-8-35)33-20(15)13-17-22-23(30-14-31-24(22)34(2)26(17)37)32-16-3-4-19(28)18(27)12-16/h3-4,11-14,33H,5-10H2,1-2H3,(H,29,36)(H,30,31,32)/b17-13-.
What are the key properties of 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide?
5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide has a molecular weight of 540.00 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 5329238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).