N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[[(3S,4R)-3-methylpiperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-amine

C25H29F2N5 — CID 58603650

IUPACN-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[[(3S,4R)-3-methylpiperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-amine
SMILESC[C@H]1CNCC[C@H]1NCc1cccc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1
InChIInChI=1S/C25H29F2N5/c1-17-15-28-8-6-23(17)31-16-19-3-2-4-20(11-19)24-7-10-30-25(32-24)29-9-5-18-12-21(26)14-22(27)13-18/h2-4,7,10-14,17,23,28,31H,5-6,8-9,15-16H2,1H3,(H,29,30,32)/t17-,23+/m0/s1
InChIKeyXVQFDDRBUPZLIO-GAJHUEQPSA-N
MW437.54 g/mol
LogP4.16
Rot. Bonds8

About N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[[(3S,4R)-3-methylpiperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-amine

N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[[(3S,4R)-3-methylpiperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-amine (PubChem CID 58603650) has the molecular formula C25H29F2N5 and a molecular weight of 437.54 g/mol. Its IUPAC name is N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[[(3S,4R)-3-methylpiperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[[(3S,4R)-3-methylpiperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-amine
PubChem CID58603650
Molecular FormulaC25H29F2N5
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC NameN-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[[(3S,4R)-3-methylpiperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-amine
SMILESC[C@H]1CNCC[C@H]1NCc1cccc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1
InChIInChI=1S/C25H29F2N5/c1-17-15-28-8-6-23(17)31-16-19-3-2-4-20(11-19)24-7-10-30-25(32-24)29-9-5-18-12-21(26)14-22(27)13-18/h2-4,7,10-14,17,23,28,31H,5-6,8-9,15-16H2,1H3,(H,29,30,32)/t17-,23+/m0/s1
InChIKeyXVQFDDRBUPZLIO-GAJHUEQPSA-N
XLogP4.16
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[[(3S,4R)-3-methylpiperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-amine?
The IUPAC name of N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[[(3S,4R)-3-methylpiperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-amine (CID 58603650) is N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[[(3S,4R)-3-methylpiperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[[(3S,4R)-3-methylpiperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[[(3S,4R)-3-methylpiperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-amine is C[C@H]1CNCC[C@H]1NCc1cccc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1.
What is the InChIKey of N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[[(3S,4R)-3-methylpiperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-amine?
The InChIKey is XVQFDDRBUPZLIO-GAJHUEQPSA-N. The full InChI is InChI=1S/C25H29F2N5/c1-17-15-28-8-6-23(17)31-16-19-3-2-4-20(11-19)24-7-10-30-25(32-24)29-9-5-18-12-21(26)14-22(27)13-18/h2-4,7,10-14,17,23,28,31H,5-6,8-9,15-16H2,1H3,(H,29,30,32)/t17-,23+/m0/s1.
What are the key properties of N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[[(3S,4R)-3-methylpiperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-amine?
N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[[(3S,4R)-3-methylpiperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-amine has a molecular weight of 437.54 g/mol, XLogP of 4.16, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[[(3S,4R)-3-methylpiperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 58603650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).