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

C30H34ClFN8O4 — CID 10189364

IUPAC5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-(morpholin-4-ylmethyl)-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(CN2CCOCC2)c2ncnc(Nc3ccc(F)c(Cl)c3)c21
InChIInChI=1S/C30H34ClFN8O4/c1-19-14-25(29(41)33-4-5-38-6-10-43-11-7-38)37-24(19)16-21-26-27(36-20-2-3-23(32)22(31)15-20)34-17-35-28(26)40(30(21)42)18-39-8-12-44-13-9-39/h2-3,14-17,37H,4-13,18H2,1H3,(H,33,41)(H,34,35,36)/b21-16-
InChIKeyKBKYCMZYZSRSDA-PGMHBOJBSA-N
MW625.11 g/mol
LogP2.89
Rot. Bonds9

About 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide (PubChem CID 10189364) has the molecular formula C30H34ClFN8O4 and a molecular weight of 625.11 g/mol. Its IUPAC name is 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide
PubChem CID10189364
Molecular FormulaC30H34ClFN8O4
Molecular Weight625.11 g/mol
Exact Mass624.24
IUPAC Name5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-(morpholin-4-ylmethyl)-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(CN2CCOCC2)c2ncnc(Nc3ccc(F)c(Cl)c3)c21
InChIInChI=1S/C30H34ClFN8O4/c1-19-14-25(29(41)33-4-5-38-6-10-43-11-7-38)37-24(19)16-21-26-27(36-20-2-3-23(32)22(31)15-20)34-17-35-28(26)40(30(21)42)18-39-8-12-44-13-9-39/h2-3,14-17,37H,4-13,18H2,1H3,(H,33,41)(H,34,35,36)/b21-16-
InChIKeyKBKYCMZYZSRSDA-PGMHBOJBSA-N
XLogP2.89
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.11
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26r
CID 5329246
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26c
CID 5329231
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26g
CID 5329235
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26h
CID 5329236
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26k
CID 5329239
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26l
CID 5329240
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26m
CID 5329241
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26n
CID 5329242
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26o
CID 5329243
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26q
CID 5329245
5-{[(5Z)-4-[(3-ethynylphenyl)amino]-6-oxo-5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl}-4-methyl-N-[2-(morpholin-4-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 10300451
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26p
CID 5329244

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide (CID 10189364) is 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-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(CN2CCOCC2)c2ncnc(Nc3ccc(F)c(Cl)c3)c21.
What is the InChIKey of 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-(morpholin-4-ylmethyl)-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide?
The InChIKey is KBKYCMZYZSRSDA-PGMHBOJBSA-N. The full InChI is InChI=1S/C30H34ClFN8O4/c1-19-14-25(29(41)33-4-5-38-6-10-43-11-7-38)37-24(19)16-21-26-27(36-20-2-3-23(32)22(31)15-20)34-17-35-28(26)40(30(21)42)18-39-8-12-44-13-9-39/h2-3,14-17,37H,4-13,18H2,1H3,(H,33,41)(H,34,35,36)/b21-16-.
What are the key properties of 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-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 625.11 g/mol, XLogP of 2.89, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-(morpholin-4-ylmethyl)-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 10189364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).