(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-(2-pyrrolidin-1-ylethoxy)acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one

C28H32ClN7O4 — CID 86653725

IUPAC(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-(2-pyrrolidin-1-ylethoxy)acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C\c3cc(C(=O)COCCN4CCCC4)c[nH]3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C28H32ClN7O4/c1-16-12-32-21(17(2)24(16)39-3)14-36-26-23(25(29)33-28(30)34-26)20(27(36)38)11-19-10-18(13-31-19)22(37)15-40-9-8-35-6-4-5-7-35/h10-13,31H,4-9,14-15H2,1-3H3,(H2,30,33,34)/b20-11-
InChIKeyAWWUTZSQTWFCDF-JAIQZWGSSA-N
MW566.06 g/mol
LogP3.44
Rot. Bonds10

About (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-(2-pyrrolidin-1-ylethoxy)acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one

(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-(2-pyrrolidin-1-ylethoxy)acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 86653725) has the molecular formula C28H32ClN7O4 and a molecular weight of 566.06 g/mol. Its IUPAC name is (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-(2-pyrrolidin-1-ylethoxy)acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-(2-pyrrolidin-1-ylethoxy)acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID86653725
Molecular FormulaC28H32ClN7O4
Molecular Weight566.06 g/mol
Exact Mass565.22
IUPAC Name(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-(2-pyrrolidin-1-ylethoxy)acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C\c3cc(C(=O)COCCN4CCCC4)c[nH]3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C28H32ClN7O4/c1-16-12-32-21(17(2)24(16)39-3)14-36-26-23(25(29)33-28(30)34-26)20(27(36)38)11-19-10-18(13-31-19)22(37)15-40-9-8-35-6-4-5-7-35/h10-13,31H,4-9,14-15H2,1-3H3,(H2,30,33,34)/b20-11-
InChIKeyAWWUTZSQTWFCDF-JAIQZWGSSA-N
XLogP3.44
TPSA139.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.06
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-(2-pyrrolidin-1-ylethoxy)acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-(2-pyrrolidin-1-ylethoxy)acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-(2-pyrrolidin-1-ylethoxy)acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one (CID 86653725) is (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-(2-pyrrolidin-1-ylethoxy)acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-(2-pyrrolidin-1-ylethoxy)acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-(2-pyrrolidin-1-ylethoxy)acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one is COc1c(C)cnc(CN2C(=O)/C(=C\c3cc(C(=O)COCCN4CCCC4)c[nH]3)c3c(Cl)nc(N)nc32)c1C.
What is the InChIKey of (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-(2-pyrrolidin-1-ylethoxy)acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is AWWUTZSQTWFCDF-JAIQZWGSSA-N. The full InChI is InChI=1S/C28H32ClN7O4/c1-16-12-32-21(17(2)24(16)39-3)14-36-26-23(25(29)33-28(30)34-26)20(27(36)38)11-19-10-18(13-31-19)22(37)15-40-9-8-35-6-4-5-7-35/h10-13,31H,4-9,14-15H2,1-3H3,(H2,30,33,34)/b20-11-.
What are the key properties of (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-(2-pyrrolidin-1-ylethoxy)acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one?
(5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-(2-pyrrolidin-1-ylethoxy)acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 566.06 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[4-[2-(2-pyrrolidin-1-ylethoxy)acetyl]-1H-pyrrol-2-yl]methylidene]pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 86653725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).