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

C26H26ClF2N7O3 — CID 87292490

IUPAC(5E)-2-amino-4-chloro-5-[[4-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C/c3cc(C(=O)CN4CCC(F)(F)C4)c[nH]3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C26H26ClF2N7O3/c1-13-8-32-18(14(2)21(13)39-3)10-36-23-20(22(27)33-25(30)34-23)17(24(36)38)7-16-6-15(9-31-16)19(37)11-35-5-4-26(28,29)12-35/h6-9,31H,4-5,10-12H2,1-3H3,(H2,30,33,34)/b17-7+
InChIKeyDOPXWYFVMCCMHS-REZTVBANSA-N
MW557.99 g/mol
LogP3.67
Rot. Bonds7

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

(5E)-2-amino-4-chloro-5-[[4-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 87292490) has the molecular formula C26H26ClF2N7O3 and a molecular weight of 557.99 g/mol. Its IUPAC name is (5E)-2-amino-4-chloro-5-[[4-[2-(3,3-difluoropyrrolidin-1-yl)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(5E)-2-amino-4-chloro-5-[[4-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID87292490
Molecular FormulaC26H26ClF2N7O3
Molecular Weight557.99 g/mol
Exact Mass557.18
IUPAC Name(5E)-2-amino-4-chloro-5-[[4-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1c(C)cnc(CN2C(=O)/C(=C/c3cc(C(=O)CN4CCC(F)(F)C4)c[nH]3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C26H26ClF2N7O3/c1-13-8-32-18(14(2)21(13)39-3)10-36-23-20(22(27)33-25(30)34-23)17(24(36)38)7-16-6-15(9-31-16)19(37)11-35-5-4-26(28,29)12-35/h6-9,31H,4-5,10-12H2,1-3H3,(H2,30,33,34)/b17-7+
InChIKeyDOPXWYFVMCCMHS-REZTVBANSA-N
XLogP3.67
TPSA130.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.99
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5E)-2-amino-4-chloro-5-[[4-[2-(3,3-difluoropyrrolidin-1-yl)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 (5E)-2-amino-4-chloro-5-[[4-[2-(3,3-difluoropyrrolidin-1-yl)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 (5E)-2-amino-4-chloro-5-[[4-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one (CID 87292490) is (5E)-2-amino-4-chloro-5-[[4-[2-(3,3-difluoropyrrolidin-1-yl)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 (5E)-2-amino-4-chloro-5-[[4-[2-(3,3-difluoropyrrolidin-1-yl)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 (5E)-2-amino-4-chloro-5-[[4-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one is COc1c(C)cnc(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 (5E)-2-amino-4-chloro-5-[[4-[2-(3,3-difluoropyrrolidin-1-yl)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 DOPXWYFVMCCMHS-REZTVBANSA-N. The full InChI is InChI=1S/C26H26ClF2N7O3/c1-13-8-32-18(14(2)21(13)39-3)10-36-23-20(22(27)33-25(30)34-23)17(24(36)38)7-16-6-15(9-31-16)19(37)11-35-5-4-26(28,29)12-35/h6-9,31H,4-5,10-12H2,1-3H3,(H2,30,33,34)/b17-7+.
What are the key properties of (5E)-2-amino-4-chloro-5-[[4-[2-(3,3-difluoropyrrolidin-1-yl)acetyl]-1H-pyrrol-2-yl]methylidene]-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-6-one?
(5E)-2-amino-4-chloro-5-[[4-[2-(3,3-difluoropyrrolidin-1-yl)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 557.99 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-amino-4-chloro-5-[[4-[2-(3,3-difluoropyrrolidin-1-yl)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 87292490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).