2,6-difluoro-N-[3-[3-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide

C33H25F2N7O — CID 11519818

IUPAC2,6-difluoro-N-[3-[3-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3ccc4c(c3)CNCC4)n2)c1)c1c(F)cccc1F
InChIInChI=1S/C33H25F2N7O/c34-25-7-4-8-26(35)29(25)32(43)38-23-6-3-5-21(17-23)31-30(28-9-1-2-16-42(28)41-31)27-13-15-37-33(40-27)39-24-11-10-20-12-14-36-19-22(20)18-24/h1-11,13,15-18,36H,12,14,19H2,(H,38,43)(H,37,39,40)
InChIKeySVKRXVXLNOBMGS-UHFFFAOYSA-N
MW573.61 g/mol
LogP6.38
Rot. Bonds6

About 2,6-difluoro-N-[3-[3-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide

2,6-difluoro-N-[3-[3-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide (PubChem CID 11519818) has the molecular formula C33H25F2N7O and a molecular weight of 573.61 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[3-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-[3-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
PubChem CID11519818
Molecular FormulaC33H25F2N7O
Molecular Weight573.61 g/mol
Exact Mass573.21
IUPAC Name2,6-difluoro-N-[3-[3-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3ccc4c(c3)CNCC4)n2)c1)c1c(F)cccc1F
InChIInChI=1S/C33H25F2N7O/c34-25-7-4-8-26(35)29(25)32(43)38-23-6-3-5-21(17-23)31-30(28-9-1-2-16-42(28)41-31)27-13-15-37-33(40-27)39-24-11-10-20-12-14-36-19-22(20)18-24/h1-11,13,15-18,36H,12,14,19H2,(H,38,43)(H,37,39,40)
InChIKeySVKRXVXLNOBMGS-UHFFFAOYSA-N
XLogP6.38
TPSA96.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.61
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2,6-difluoro-N-[3-[3-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[3-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[3-[3-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide (CID 11519818) is 2,6-difluoro-N-[3-[3-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[3-[3-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[3-[3-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide is O=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3ccc4c(c3)CNCC4)n2)c1)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-[3-[3-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
The InChIKey is SVKRXVXLNOBMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F2N7O/c34-25-7-4-8-26(35)29(25)32(43)38-23-6-3-5-21(17-23)31-30(28-9-1-2-16-42(28)41-31)27-13-15-37-33(40-27)39-24-11-10-20-12-14-36-19-22(20)18-24/h1-11,13,15-18,36H,12,14,19H2,(H,38,43)(H,37,39,40).
What are the key properties of 2,6-difluoro-N-[3-[3-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
2,6-difluoro-N-[3-[3-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide has a molecular weight of 573.61 g/mol, XLogP of 6.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-[3-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide is sourced from PubChem (CID 11519818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).