N-(2,2-difluoroethyl)-5-fluoro-2-[4-[(4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]pyrimidin-4-amine

C16H20F3N7O — CID 166257326

IUPACN-(2,2-difluoroethyl)-5-fluoro-2-[4-[(4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]pyrimidin-4-amine
SMILESCOc1ccnc(NC2CCN(c3ncc(F)c(NCC(F)F)n3)CC2)n1
InChIInChI=1S/C16H20F3N7O/c1-27-13-2-5-20-15(24-13)23-10-3-6-26(7-4-10)16-22-8-11(17)14(25-16)21-9-12(18)19/h2,5,8,10,12H,3-4,6-7,9H2,1H3,(H,20,23,24)(H,21,22,25)
InChIKeyLQRQFKLWQQGEKP-UHFFFAOYSA-N
MW383.38 g/mol
LogP2.17
Rot. Bonds7

About N-(2,2-difluoroethyl)-5-fluoro-2-[4-[(4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]pyrimidin-4-amine

N-(2,2-difluoroethyl)-5-fluoro-2-[4-[(4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]pyrimidin-4-amine (PubChem CID 166257326) has the molecular formula C16H20F3N7O and a molecular weight of 383.38 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-5-fluoro-2-[4-[(4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-5-fluoro-2-[4-[(4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]pyrimidin-4-amine
PubChem CID166257326
Molecular FormulaC16H20F3N7O
Molecular Weight383.38 g/mol
Exact Mass383.17
IUPAC NameN-(2,2-difluoroethyl)-5-fluoro-2-[4-[(4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]pyrimidin-4-amine
SMILESCOc1ccnc(NC2CCN(c3ncc(F)c(NCC(F)F)n3)CC2)n1
InChIInChI=1S/C16H20F3N7O/c1-27-13-2-5-20-15(24-13)23-10-3-6-26(7-4-10)16-22-8-11(17)14(25-16)21-9-12(18)19/h2,5,8,10,12H,3-4,6-7,9H2,1H3,(H,20,23,24)(H,21,22,25)
InChIKeyLQRQFKLWQQGEKP-UHFFFAOYSA-N
XLogP2.17
TPSA88.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-5-fluoro-2-[4-[(4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]pyrimidin-4-amine?
The IUPAC name of N-(2,2-difluoroethyl)-5-fluoro-2-[4-[(4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]pyrimidin-4-amine (CID 166257326) is N-(2,2-difluoroethyl)-5-fluoro-2-[4-[(4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for N-(2,2-difluoroethyl)-5-fluoro-2-[4-[(4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]pyrimidin-4-amine?
The canonical SMILES for N-(2,2-difluoroethyl)-5-fluoro-2-[4-[(4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]pyrimidin-4-amine is COc1ccnc(NC2CCN(c3ncc(F)c(NCC(F)F)n3)CC2)n1.
What is the InChIKey of N-(2,2-difluoroethyl)-5-fluoro-2-[4-[(4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]pyrimidin-4-amine?
The InChIKey is LQRQFKLWQQGEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N7O/c1-27-13-2-5-20-15(24-13)23-10-3-6-26(7-4-10)16-22-8-11(17)14(25-16)21-9-12(18)19/h2,5,8,10,12H,3-4,6-7,9H2,1H3,(H,20,23,24)(H,21,22,25).
What are the key properties of N-(2,2-difluoroethyl)-5-fluoro-2-[4-[(4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]pyrimidin-4-amine?
N-(2,2-difluoroethyl)-5-fluoro-2-[4-[(4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]pyrimidin-4-amine has a molecular weight of 383.38 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-5-fluoro-2-[4-[(4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 166257326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).