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

C27H28ClF2N7O3 — CID 58278412

IUPAC(5Z)-2-amino-4-chloro-5-[[4-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5,6-trimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1c(C)c(C)nc(CN2C(=O)/C(=C\c3cc(C(=O)CN4CCC(F)(F)C4)c[nH]3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C27H28ClF2N7O3/c1-13-15(3)33-19(14(2)22(13)40-4)10-37-24-21(23(28)34-26(31)35-24)18(25(37)39)8-17-7-16(9-32-17)20(38)11-36-6-5-27(29,30)12-36/h7-9,32H,5-6,10-12H2,1-4H3,(H2,31,34,35)/b18-8-
InChIKeyOROJYMLUZHZHBG-LSCVHKIXSA-N
MW572.02 g/mol
LogP3.98
Rot. Bonds7

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

(5Z)-2-amino-4-chloro-5-[[4-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5,6-trimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58278412) has the molecular formula C27H28ClF2N7O3 and a molecular weight of 572.02 g/mol. Its IUPAC name is (5Z)-2-amino-4-chloro-5-[[4-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5,6-trimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name(5Z)-2-amino-4-chloro-5-[[4-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5,6-trimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58278412
Molecular FormulaC27H28ClF2N7O3
Molecular Weight572.02 g/mol
Exact Mass571.19
IUPAC Name(5Z)-2-amino-4-chloro-5-[[4-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5,6-trimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1c(C)c(C)nc(CN2C(=O)/C(=C\c3cc(C(=O)CN4CCC(F)(F)C4)c[nH]3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C27H28ClF2N7O3/c1-13-15(3)33-19(14(2)22(13)40-4)10-37-24-21(23(28)34-26(31)35-24)18(25(37)39)8-17-7-16(9-32-17)20(38)11-36-6-5-27(29,30)12-36/h7-9,32H,5-6,10-12H2,1-4H3,(H2,31,34,35)/b18-8-
InChIKeyOROJYMLUZHZHBG-LSCVHKIXSA-N
XLogP3.98
TPSA130.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.02
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5Z)-2-amino-4-chloro-5-[[4-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5,6-trimethyl-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-(3,3-difluoropyrrolidin-1-yl)acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5,6-trimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of (5Z)-2-amino-4-chloro-5-[[4-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5,6-trimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one (CID 58278412) is (5Z)-2-amino-4-chloro-5-[[4-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5,6-trimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for (5Z)-2-amino-4-chloro-5-[[4-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5,6-trimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for (5Z)-2-amino-4-chloro-5-[[4-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5,6-trimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one is COc1c(C)c(C)nc(CN2C(=O)/C(=C\c3cc(C(=O)CN4CCC(F)(F)C4)c[nH]3)c3c(Cl)nc(N)nc32)c1C.
What is the InChIKey of (5Z)-2-amino-4-chloro-5-[[4-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5,6-trimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is OROJYMLUZHZHBG-LSCVHKIXSA-N. The full InChI is InChI=1S/C27H28ClF2N7O3/c1-13-15(3)33-19(14(2)22(13)40-4)10-37-24-21(23(28)34-26(31)35-24)18(25(37)39)8-17-7-16(9-32-17)20(38)11-36-6-5-27(29,30)12-36/h7-9,32H,5-6,10-12H2,1-4H3,(H2,31,34,35)/b18-8-.
What are the key properties of (5Z)-2-amino-4-chloro-5-[[4-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5,6-trimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one?
(5Z)-2-amino-4-chloro-5-[[4-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5,6-trimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 572.02 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-amino-4-chloro-5-[[4-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5,6-trimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58278412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).