2-[4-[4-[2-(2,5-difluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]quinolin-7-yl]pyrazol-1-yl]-N,N-dimethylethanamine

C28H23F2N7 — CID 164619387

IUPAC2-[4-[4-[2-(2,5-difluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]quinolin-7-yl]pyrazol-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCn1cc(-c2ccc3c(-n4ccc5cnc(-c6cc(F)ccc6F)nc54)ccnc3c2)cn1
InChIInChI=1S/C28H23F2N7/c1-35(2)11-12-36-17-20(16-33-36)18-3-5-22-25(13-18)31-9-7-26(22)37-10-8-19-15-32-27(34-28(19)37)23-14-21(29)4-6-24(23)30/h3-10,13-17H,11-12H2,1-2H3
InChIKeyBBPUYHIFUQZCKN-UHFFFAOYSA-N
MW495.54 g/mol
LogP5.34
Rot. Bonds6

About 2-[4-[4-[2-(2,5-difluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]quinolin-7-yl]pyrazol-1-yl]-N,N-dimethylethanamine

2-[4-[4-[2-(2,5-difluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]quinolin-7-yl]pyrazol-1-yl]-N,N-dimethylethanamine (PubChem CID 164619387) has the molecular formula C28H23F2N7 and a molecular weight of 495.54 g/mol. Its IUPAC name is 2-[4-[4-[2-(2,5-difluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]quinolin-7-yl]pyrazol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[4-[2-(2,5-difluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]quinolin-7-yl]pyrazol-1-yl]-N,N-dimethylethanamine
PubChem CID164619387
Molecular FormulaC28H23F2N7
Molecular Weight495.54 g/mol
Exact Mass495.20
IUPAC Name2-[4-[4-[2-(2,5-difluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]quinolin-7-yl]pyrazol-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCn1cc(-c2ccc3c(-n4ccc5cnc(-c6cc(F)ccc6F)nc54)ccnc3c2)cn1
InChIInChI=1S/C28H23F2N7/c1-35(2)11-12-36-17-20(16-33-36)18-3-5-22-25(13-18)31-9-7-26(22)37-10-8-19-15-32-27(34-28(19)37)23-14-21(29)4-6-24(23)30/h3-10,13-17H,11-12H2,1-2H3
InChIKeyBBPUYHIFUQZCKN-UHFFFAOYSA-N
XLogP5.34
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.54
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(2,5-difluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]quinolin-7-yl]pyrazol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[4-[2-(2,5-difluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]quinolin-7-yl]pyrazol-1-yl]-N,N-dimethylethanamine (CID 164619387) is 2-[4-[4-[2-(2,5-difluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]quinolin-7-yl]pyrazol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[4-[2-(2,5-difluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]quinolin-7-yl]pyrazol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[4-[2-(2,5-difluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]quinolin-7-yl]pyrazol-1-yl]-N,N-dimethylethanamine is CN(C)CCn1cc(-c2ccc3c(-n4ccc5cnc(-c6cc(F)ccc6F)nc54)ccnc3c2)cn1.
What is the InChIKey of 2-[4-[4-[2-(2,5-difluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]quinolin-7-yl]pyrazol-1-yl]-N,N-dimethylethanamine?
The InChIKey is BBPUYHIFUQZCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N7/c1-35(2)11-12-36-17-20(16-33-36)18-3-5-22-25(13-18)31-9-7-26(22)37-10-8-19-15-32-27(34-28(19)37)23-14-21(29)4-6-24(23)30/h3-10,13-17H,11-12H2,1-2H3.
What are the key properties of 2-[4-[4-[2-(2,5-difluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]quinolin-7-yl]pyrazol-1-yl]-N,N-dimethylethanamine?
2-[4-[4-[2-(2,5-difluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]quinolin-7-yl]pyrazol-1-yl]-N,N-dimethylethanamine has a molecular weight of 495.54 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(2,5-difluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]quinolin-7-yl]pyrazol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 164619387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).