N-[2-(3,3-difluoropiperidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide

C24H27F2N11O — CID 167444404

IUPACN-[2-(3,3-difluoropiperidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide
SMILESCc1ncc(C(=O)NCCN2CCCC(F)(F)C2)cc1Nc1nn(C)c2nc(Nc3cncnc3)ncc12
InChIInChI=1S/C24H27F2N11O/c1-15-19(8-16(9-30-15)22(38)29-5-7-37-6-3-4-24(25,26)13-37)33-20-18-12-31-23(34-21(18)36(2)35-20)32-17-10-27-14-28-11-17/h8-12,14H,3-7,13H2,1-2H3,(H,29,38)(H,33,35)(H,31,32,34)
InChIKeyWUXJXGODIWITMI-UHFFFAOYSA-N
MW523.55 g/mol
LogP2.80
Rot. Bonds8

About N-[2-(3,3-difluoropiperidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide

N-[2-(3,3-difluoropiperidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide (PubChem CID 167444404) has the molecular formula C24H27F2N11O and a molecular weight of 523.55 g/mol. Its IUPAC name is N-[2-(3,3-difluoropiperidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,3-difluoropiperidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide
PubChem CID167444404
Molecular FormulaC24H27F2N11O
Molecular Weight523.55 g/mol
Exact Mass523.24
IUPAC NameN-[2-(3,3-difluoropiperidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide
SMILESCc1ncc(C(=O)NCCN2CCCC(F)(F)C2)cc1Nc1nn(C)c2nc(Nc3cncnc3)ncc12
InChIInChI=1S/C24H27F2N11O/c1-15-19(8-16(9-30-15)22(38)29-5-7-37-6-3-4-24(25,26)13-37)33-20-18-12-31-23(34-21(18)36(2)35-20)32-17-10-27-14-28-11-17/h8-12,14H,3-7,13H2,1-2H3,(H,29,38)(H,33,35)(H,31,32,34)
InChIKeyWUXJXGODIWITMI-UHFFFAOYSA-N
XLogP2.80
TPSA138.67 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.55
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,3-difluoropiperidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide?
The IUPAC name of N-[2-(3,3-difluoropiperidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide (CID 167444404) is N-[2-(3,3-difluoropiperidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(3,3-difluoropiperidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide?
The canonical SMILES for N-[2-(3,3-difluoropiperidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide is Cc1ncc(C(=O)NCCN2CCCC(F)(F)C2)cc1Nc1nn(C)c2nc(Nc3cncnc3)ncc12.
What is the InChIKey of N-[2-(3,3-difluoropiperidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide?
The InChIKey is WUXJXGODIWITMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N11O/c1-15-19(8-16(9-30-15)22(38)29-5-7-37-6-3-4-24(25,26)13-37)33-20-18-12-31-23(34-21(18)36(2)35-20)32-17-10-27-14-28-11-17/h8-12,14H,3-7,13H2,1-2H3,(H,29,38)(H,33,35)(H,31,32,34).
What are the key properties of N-[2-(3,3-difluoropiperidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide?
N-[2-(3,3-difluoropiperidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide has a molecular weight of 523.55 g/mol, XLogP of 2.80, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3-difluoropiperidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 167444404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).