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

C27H30Cl2N8O6 — CID 58278289

IUPAC5-[(Z)-[2-amino-4-chloro-7-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide
SMILESCOc1nc(CN2C(=O)/C(=C\c3cc(C(=O)NCCN4CCOCC4)c[nH]3)c3c(Cl)nc(N)nc32)c(Cl)c(OC)c1OC
InChIInChI=1S/C27H30Cl2N8O6/c1-40-20-19(28)17(33-25(42-3)21(20)41-2)13-37-23-18(22(29)34-27(30)35-23)16(26(37)39)11-15-10-14(12-32-15)24(38)31-4-5-36-6-8-43-9-7-36/h10-12,32H,4-9,13H2,1-3H3,(H,31,38)(H2,30,34,35)/b16-11-
InChIKeyGYCUWSMGDFGPAX-WJDWOHSUSA-N
MW633.49 g/mol
LogP2.26
Rot. Bonds10

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

5-[(Z)-[2-amino-4-chloro-7-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide (PubChem CID 58278289) has the molecular formula C27H30Cl2N8O6 and a molecular weight of 633.49 g/mol. Its IUPAC name is 5-[(Z)-[2-amino-4-chloro-7-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[(Z)-[2-amino-4-chloro-7-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide
PubChem CID58278289
Molecular FormulaC27H30Cl2N8O6
Molecular Weight633.49 g/mol
Exact Mass632.17
IUPAC Name5-[(Z)-[2-amino-4-chloro-7-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide
SMILESCOc1nc(CN2C(=O)/C(=C\c3cc(C(=O)NCCN4CCOCC4)c[nH]3)c3c(Cl)nc(N)nc32)c(Cl)c(OC)c1OC
InChIInChI=1S/C27H30Cl2N8O6/c1-40-20-19(28)17(33-25(42-3)21(20)41-2)13-37-23-18(22(29)34-27(30)35-23)16(26(37)39)11-15-10-14(12-32-15)24(38)31-4-5-36-6-8-43-9-7-36/h10-12,32H,4-9,13H2,1-3H3,(H,31,38)(H2,30,34,35)/b16-11-
InChIKeyGYCUWSMGDFGPAX-WJDWOHSUSA-N
XLogP2.26
TPSA170.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.49
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[(Z)-[2-amino-4-chloro-7-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-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-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[(Z)-[2-amino-4-chloro-7-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide (CID 58278289) is 5-[(Z)-[2-amino-4-chloro-7-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-[(Z)-[2-amino-4-chloro-7-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[(Z)-[2-amino-4-chloro-7-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide is COc1nc(CN2C(=O)/C(=C\c3cc(C(=O)NCCN4CCOCC4)c[nH]3)c3c(Cl)nc(N)nc32)c(Cl)c(OC)c1OC.
What is the InChIKey of 5-[(Z)-[2-amino-4-chloro-7-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide?
The InChIKey is GYCUWSMGDFGPAX-WJDWOHSUSA-N. The full InChI is InChI=1S/C27H30Cl2N8O6/c1-40-20-19(28)17(33-25(42-3)21(20)41-2)13-37-23-18(22(29)34-27(30)35-23)16(26(37)39)11-15-10-14(12-32-15)24(38)31-4-5-36-6-8-43-9-7-36/h10-12,32H,4-9,13H2,1-3H3,(H,31,38)(H2,30,34,35)/b16-11-.
What are the key properties of 5-[(Z)-[2-amino-4-chloro-7-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide?
5-[(Z)-[2-amino-4-chloro-7-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide has a molecular weight of 633.49 g/mol, XLogP of 2.26, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[2-amino-4-chloro-7-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 58278289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).