[6-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone

C25H26F2N8O — CID 166951042

IUPAC[6-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone
SMILES[H]/N=C/C(=C\N)c1ccc(Nc2ccnc(N3CCc4cc(C(=O)N5CC(F)(F)C5)n(C)c4C3)n2)cc1
InChIInChI=1S/C25H26F2N8O/c1-33-20(23(36)35-14-25(26,27)15-35)10-17-7-9-34(13-21(17)33)24-30-8-6-22(32-24)31-19-4-2-16(3-5-19)18(11-28)12-29/h2-6,8,10-12,28H,7,9,13-15,29H2,1H3,(H,30,31,32)/b18-12+,28-11+
InChIKeyBRDSOEOLFYANSA-MSFPNFGHSA-N
MW492.53 g/mol
LogP3.16
Rot. Bonds6

About [6-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone

[6-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone (PubChem CID 166951042) has the molecular formula C25H26F2N8O and a molecular weight of 492.53 g/mol. Its IUPAC name is [6-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone
PubChem CID166951042
Molecular FormulaC25H26F2N8O
Molecular Weight492.53 g/mol
Exact Mass492.22
IUPAC Name[6-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone
SMILES[H]/N=C/C(=C\N)c1ccc(Nc2ccnc(N3CCc4cc(C(=O)N5CC(F)(F)C5)n(C)c4C3)n2)cc1
InChIInChI=1S/C25H26F2N8O/c1-33-20(23(36)35-14-25(26,27)15-35)10-17-7-9-34(13-21(17)33)24-30-8-6-22(32-24)31-19-4-2-16(3-5-19)18(11-28)12-29/h2-6,8,10-12,28H,7,9,13-15,29H2,1H3,(H,30,31,32)/b18-12+,28-11+
InChIKeyBRDSOEOLFYANSA-MSFPNFGHSA-N
XLogP3.16
TPSA116.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The IUPAC name of [6-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone (CID 166951042) is [6-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone.
What is the SMILES notation for [6-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The canonical SMILES for [6-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone is [H]/N=C/C(=C\N)c1ccc(Nc2ccnc(N3CCc4cc(C(=O)N5CC(F)(F)C5)n(C)c4C3)n2)cc1.
What is the InChIKey of [6-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The InChIKey is BRDSOEOLFYANSA-MSFPNFGHSA-N. The full InChI is InChI=1S/C25H26F2N8O/c1-33-20(23(36)35-14-25(26,27)15-35)10-17-7-9-34(13-21(17)33)24-30-8-6-22(32-24)31-19-4-2-16(3-5-19)18(11-28)12-29/h2-6,8,10-12,28H,7,9,13-15,29H2,1H3,(H,30,31,32)/b18-12+,28-11+.
What are the key properties of [6-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone?
[6-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone has a molecular weight of 492.53 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone is sourced from PubChem (CID 166951042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).