3-(difluoromethoxy)-5-[2-[(3S,4S)-3-fluoro-4-methylpyrrolidin-1-yl]-6-(3-morpholin-4-ylcyclopentyl)pyrimidin-4-yl]pyridin-2-amine

C24H31F3N6O2 — CID 144739937

IUPAC3-(difluoromethoxy)-5-[2-[(3S,4S)-3-fluoro-4-methylpyrrolidin-1-yl]-6-(3-morpholin-4-ylcyclopentyl)pyrimidin-4-yl]pyridin-2-amine
SMILESC[C@H]1CN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(C3CCC(N4CCOCC4)C3)n2)C[C@H]1F
InChIInChI=1S/C24H31F3N6O2/c1-14-12-33(13-18(14)25)24-30-19(15-2-3-17(8-15)32-4-6-34-7-5-32)10-20(31-24)16-9-21(35-23(26)27)22(28)29-11-16/h9-11,14-15,17-18,23H,2-8,12-13H2,1H3,(H2,28,29)/t14-,15?,17?,18+/m0/s1
InChIKeyZJSYNSBAAKZIBI-HRSCSKTISA-N
MW492.55 g/mol
LogP3.48
Rot. Bonds6

About 3-(difluoromethoxy)-5-[2-[(3S,4S)-3-fluoro-4-methylpyrrolidin-1-yl]-6-(3-morpholin-4-ylcyclopentyl)pyrimidin-4-yl]pyridin-2-amine

3-(difluoromethoxy)-5-[2-[(3S,4S)-3-fluoro-4-methylpyrrolidin-1-yl]-6-(3-morpholin-4-ylcyclopentyl)pyrimidin-4-yl]pyridin-2-amine (PubChem CID 144739937) has the molecular formula C24H31F3N6O2 and a molecular weight of 492.55 g/mol. Its IUPAC name is 3-(difluoromethoxy)-5-[2-[(3S,4S)-3-fluoro-4-methylpyrrolidin-1-yl]-6-(3-morpholin-4-ylcyclopentyl)pyrimidin-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-(difluoromethoxy)-5-[2-[(3S,4S)-3-fluoro-4-methylpyrrolidin-1-yl]-6-(3-morpholin-4-ylcyclopentyl)pyrimidin-4-yl]pyridin-2-amine
PubChem CID144739937
Molecular FormulaC24H31F3N6O2
Molecular Weight492.55 g/mol
Exact Mass492.25
IUPAC Name3-(difluoromethoxy)-5-[2-[(3S,4S)-3-fluoro-4-methylpyrrolidin-1-yl]-6-(3-morpholin-4-ylcyclopentyl)pyrimidin-4-yl]pyridin-2-amine
SMILESC[C@H]1CN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(C3CCC(N4CCOCC4)C3)n2)C[C@H]1F
InChIInChI=1S/C24H31F3N6O2/c1-14-12-33(13-18(14)25)24-30-19(15-2-3-17(8-15)32-4-6-34-7-5-32)10-20(31-24)16-9-21(35-23(26)27)22(28)29-11-16/h9-11,14-15,17-18,23H,2-8,12-13H2,1H3,(H2,28,29)/t14-,15?,17?,18+/m0/s1
InChIKeyZJSYNSBAAKZIBI-HRSCSKTISA-N
XLogP3.48
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-5-[2-[(3S,4S)-3-fluoro-4-methylpyrrolidin-1-yl]-6-(3-morpholin-4-ylcyclopentyl)pyrimidin-4-yl]pyridin-2-amine?
The IUPAC name of 3-(difluoromethoxy)-5-[2-[(3S,4S)-3-fluoro-4-methylpyrrolidin-1-yl]-6-(3-morpholin-4-ylcyclopentyl)pyrimidin-4-yl]pyridin-2-amine (CID 144739937) is 3-(difluoromethoxy)-5-[2-[(3S,4S)-3-fluoro-4-methylpyrrolidin-1-yl]-6-(3-morpholin-4-ylcyclopentyl)pyrimidin-4-yl]pyridin-2-amine.
What is the SMILES notation for 3-(difluoromethoxy)-5-[2-[(3S,4S)-3-fluoro-4-methylpyrrolidin-1-yl]-6-(3-morpholin-4-ylcyclopentyl)pyrimidin-4-yl]pyridin-2-amine?
The canonical SMILES for 3-(difluoromethoxy)-5-[2-[(3S,4S)-3-fluoro-4-methylpyrrolidin-1-yl]-6-(3-morpholin-4-ylcyclopentyl)pyrimidin-4-yl]pyridin-2-amine is C[C@H]1CN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(C3CCC(N4CCOCC4)C3)n2)C[C@H]1F.
What is the InChIKey of 3-(difluoromethoxy)-5-[2-[(3S,4S)-3-fluoro-4-methylpyrrolidin-1-yl]-6-(3-morpholin-4-ylcyclopentyl)pyrimidin-4-yl]pyridin-2-amine?
The InChIKey is ZJSYNSBAAKZIBI-HRSCSKTISA-N. The full InChI is InChI=1S/C24H31F3N6O2/c1-14-12-33(13-18(14)25)24-30-19(15-2-3-17(8-15)32-4-6-34-7-5-32)10-20(31-24)16-9-21(35-23(26)27)22(28)29-11-16/h9-11,14-15,17-18,23H,2-8,12-13H2,1H3,(H2,28,29)/t14-,15?,17?,18+/m0/s1.
What are the key properties of 3-(difluoromethoxy)-5-[2-[(3S,4S)-3-fluoro-4-methylpyrrolidin-1-yl]-6-(3-morpholin-4-ylcyclopentyl)pyrimidin-4-yl]pyridin-2-amine?
3-(difluoromethoxy)-5-[2-[(3S,4S)-3-fluoro-4-methylpyrrolidin-1-yl]-6-(3-morpholin-4-ylcyclopentyl)pyrimidin-4-yl]pyridin-2-amine has a molecular weight of 492.55 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-5-[2-[(3S,4S)-3-fluoro-4-methylpyrrolidin-1-yl]-6-(3-morpholin-4-ylcyclopentyl)pyrimidin-4-yl]pyridin-2-amine is sourced from PubChem (CID 144739937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).