5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2-chloro-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide

C28H29Cl2F3N8O3 — CID 88942849

IUPAC5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2-chloro-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C\c3[nH]c(Cl)c(C(=O)NCCN4CCCC4)c3C(F)(F)F)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C28H29Cl2F3N8O3/c1-13-11-36-17(14(2)21(13)44-3)12-41-24-18(22(29)38-27(34)39-24)15(26(41)43)10-16-20(28(31,32)33)19(23(30)37-16)25(42)35-6-9-40-7-4-5-8-40/h10-11,37H,4-9,12H2,1-3H3,(H,35,42)(H2,34,38,39)/b15-10-
InChIKeyKSFYOWGSPLRCEH-GDNBJRDFSA-N
MW653.49 g/mol
LogP4.65
Rot. Bonds8

About 5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2-chloro-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide

5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2-chloro-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide (PubChem CID 88942849) has the molecular formula C28H29Cl2F3N8O3 and a molecular weight of 653.49 g/mol. Its IUPAC name is 5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2-chloro-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2-chloro-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide
PubChem CID88942849
Molecular FormulaC28H29Cl2F3N8O3
Molecular Weight653.49 g/mol
Exact Mass652.17
IUPAC Name5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2-chloro-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C\c3[nH]c(Cl)c(C(=O)NCCN4CCCC4)c3C(F)(F)F)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C28H29Cl2F3N8O3/c1-13-11-36-17(14(2)21(13)44-3)12-41-24-18(22(29)38-27(34)39-24)15(26(41)43)10-16-20(28(31,32)33)19(23(30)37-16)25(42)35-6-9-40-7-4-5-8-40/h10-11,37H,4-9,12H2,1-3H3,(H,35,42)(H2,34,38,39)/b15-10-
InChIKeyKSFYOWGSPLRCEH-GDNBJRDFSA-N
XLogP4.65
TPSA142.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.49
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2-chloro-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2-chloro-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2-chloro-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide (CID 88942849) is 5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2-chloro-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2-chloro-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2-chloro-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide is COc1c(C)cnc(CN2C(=O)/C(=C\c3[nH]c(Cl)c(C(=O)NCCN4CCCC4)c3C(F)(F)F)c3c(Cl)nc(N)nc32)c1C.
What is the InChIKey of 5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2-chloro-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide?
The InChIKey is KSFYOWGSPLRCEH-GDNBJRDFSA-N. The full InChI is InChI=1S/C28H29Cl2F3N8O3/c1-13-11-36-17(14(2)21(13)44-3)12-41-24-18(22(29)38-27(34)39-24)15(26(41)43)10-16-20(28(31,32)33)19(23(30)37-16)25(42)35-6-9-40-7-4-5-8-40/h10-11,37H,4-9,12H2,1-3H3,(H,35,42)(H2,34,38,39)/b15-10-.
What are the key properties of 5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2-chloro-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide?
5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2-chloro-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide has a molecular weight of 653.49 g/mol, XLogP of 4.65, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2-chloro-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 88942849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).