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

C28H34ClN7O4 — CID 58278245

IUPAC(5Z)-2-amino-4-chloro-5-[[4-[2-[2-(diethylamino)ethoxy]acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCN(CC)CCOCC(=O)c1c[nH]c(/C=C2\C(=O)N(Cc3ncc(C)c(OC)c3C)c3nc(N)nc(Cl)c32)c1
InChIInChI=1S/C28H34ClN7O4/c1-6-35(7-2)8-9-40-15-22(37)18-10-19(31-13-18)11-20-23-25(29)33-28(30)34-26(23)36(27(20)38)14-21-17(4)24(39-5)16(3)12-32-21/h10-13,31H,6-9,14-15H2,1-5H3,(H2,30,33,34)/b20-11-
InChIKeyDLILUVKMGOSFNT-JAIQZWGSSA-N
MW568.08 g/mol
LogP3.69
Rot. Bonds12

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

(5Z)-2-amino-4-chloro-5-[[4-[2-[2-(diethylamino)ethoxy]acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58278245) has the molecular formula C28H34ClN7O4 and a molecular weight of 568.08 g/mol. Its IUPAC name is (5Z)-2-amino-4-chloro-5-[[4-[2-[2-(diethylamino)ethoxy]acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name(5Z)-2-amino-4-chloro-5-[[4-[2-[2-(diethylamino)ethoxy]acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58278245
Molecular FormulaC28H34ClN7O4
Molecular Weight568.08 g/mol
Exact Mass567.24
IUPAC Name(5Z)-2-amino-4-chloro-5-[[4-[2-[2-(diethylamino)ethoxy]acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCN(CC)CCOCC(=O)c1c[nH]c(/C=C2\C(=O)N(Cc3ncc(C)c(OC)c3C)c3nc(N)nc(Cl)c32)c1
InChIInChI=1S/C28H34ClN7O4/c1-6-35(7-2)8-9-40-15-22(37)18-10-19(31-13-18)11-20-23-25(29)33-28(30)34-26(23)36(27(20)38)14-21-17(4)24(39-5)16(3)12-32-21/h10-13,31H,6-9,14-15H2,1-5H3,(H2,30,33,34)/b20-11-
InChIKeyDLILUVKMGOSFNT-JAIQZWGSSA-N
XLogP3.69
TPSA139.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.08
LogP ≤ 53.69
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-5-[[4-[2-[2-(diethylamino)ethoxy]acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]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-5-[[4-[2-[2-(diethylamino)ethoxy]acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of (5Z)-2-amino-4-chloro-5-[[4-[2-[2-(diethylamino)ethoxy]acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one (CID 58278245) is (5Z)-2-amino-4-chloro-5-[[4-[2-[2-(diethylamino)ethoxy]acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for (5Z)-2-amino-4-chloro-5-[[4-[2-[2-(diethylamino)ethoxy]acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for (5Z)-2-amino-4-chloro-5-[[4-[2-[2-(diethylamino)ethoxy]acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one is CCN(CC)CCOCC(=O)c1c[nH]c(/C=C2\C(=O)N(Cc3ncc(C)c(OC)c3C)c3nc(N)nc(Cl)c32)c1.
What is the InChIKey of (5Z)-2-amino-4-chloro-5-[[4-[2-[2-(diethylamino)ethoxy]acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is DLILUVKMGOSFNT-JAIQZWGSSA-N. The full InChI is InChI=1S/C28H34ClN7O4/c1-6-35(7-2)8-9-40-15-22(37)18-10-19(31-13-18)11-20-23-25(29)33-28(30)34-26(23)36(27(20)38)14-21-17(4)24(39-5)16(3)12-32-21/h10-13,31H,6-9,14-15H2,1-5H3,(H2,30,33,34)/b20-11-.
What are the key properties of (5Z)-2-amino-4-chloro-5-[[4-[2-[2-(diethylamino)ethoxy]acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one?
(5Z)-2-amino-4-chloro-5-[[4-[2-[2-(diethylamino)ethoxy]acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 568.08 g/mol, XLogP of 3.69, 12 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-5-[[4-[2-[2-(diethylamino)ethoxy]acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58278245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).