3-(difluoromethoxy)-5-[2-[(3R)-3-fluorocyclopentyl]-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]pyridin-2-amine

C20H24F3N5O2 — CID 127037511

IUPAC3-(difluoromethoxy)-5-[2-[(3R)-3-fluorocyclopentyl]-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]pyridin-2-amine
SMILESNc1ncc(-c2cc(N3CCCOCC3)nc(C3CC[C@@H](F)C3)n2)cc1OC(F)F
InChIInChI=1S/C20H24F3N5O2/c21-14-3-2-12(8-14)19-26-15(10-17(27-19)28-4-1-6-29-7-5-28)13-9-16(30-20(22)23)18(24)25-11-13/h9-12,14,20H,1-8H2,(H2,24,25)/t12?,14-/m1/s1
InChIKeyDNHXPGQCEJOVGY-TYZXPVIJSA-N
MW423.44 g/mol
LogP3.55
Rot. Bonds5

About 3-(difluoromethoxy)-5-[2-[(3R)-3-fluorocyclopentyl]-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]pyridin-2-amine

3-(difluoromethoxy)-5-[2-[(3R)-3-fluorocyclopentyl]-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]pyridin-2-amine (PubChem CID 127037511) has the molecular formula C20H24F3N5O2 and a molecular weight of 423.44 g/mol. Its IUPAC name is 3-(difluoromethoxy)-5-[2-[(3R)-3-fluorocyclopentyl]-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-(difluoromethoxy)-5-[2-[(3R)-3-fluorocyclopentyl]-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]pyridin-2-amine
PubChem CID127037511
Molecular FormulaC20H24F3N5O2
Molecular Weight423.44 g/mol
Exact Mass423.19
IUPAC Name3-(difluoromethoxy)-5-[2-[(3R)-3-fluorocyclopentyl]-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]pyridin-2-amine
SMILESNc1ncc(-c2cc(N3CCCOCC3)nc(C3CC[C@@H](F)C3)n2)cc1OC(F)F
InChIInChI=1S/C20H24F3N5O2/c21-14-3-2-12(8-14)19-26-15(10-17(27-19)28-4-1-6-29-7-5-28)13-9-16(30-20(22)23)18(24)25-11-13/h9-12,14,20H,1-8H2,(H2,24,25)/t12?,14-/m1/s1
InChIKeyDNHXPGQCEJOVGY-TYZXPVIJSA-N
XLogP3.55
TPSA86.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[6-(azetidin-1-yl)-2-(3-fluoropyrrolidin-1-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
CID 123851386
3-(difluoromethoxy)-5-[6-morpholin-4-yl-2-[1-(trifluoromethyl)cyclopropyl]pyrimidin-4-yl]pyridin-2-amine
CID 144739968
5-[2-cyclopropyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
CID 123252960
3-(difluoromethoxy)-5-[2-(3-fluorocyclobutyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine
CID 135188743
5-[2-(azetidin-1-yl)-6-(3,4-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
CID 123979422
5-[2-(azetidin-1-yl)-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
CID 123637376
5-[6-morpholin-4-yl-2-(oxan-4-yl)pyrimidin-4-yl]pyrimidin-2-amine
CID 59198406
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
3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,2S,4S)-2-oxo-2λ4-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine
CID 118876379
3-(difluoromethoxy)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-6-[(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine;formic acid
CID 118876429
5-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
CID 123912970
5-[2-(cyclopropylmethyl)-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-4-yl]-3-(difluoromethoxy)pyridin-2-amine
CID 135185708

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-5-[2-[(3R)-3-fluorocyclopentyl]-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]pyridin-2-amine?
The IUPAC name of 3-(difluoromethoxy)-5-[2-[(3R)-3-fluorocyclopentyl]-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]pyridin-2-amine (CID 127037511) is 3-(difluoromethoxy)-5-[2-[(3R)-3-fluorocyclopentyl]-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]pyridin-2-amine.
What is the SMILES notation for 3-(difluoromethoxy)-5-[2-[(3R)-3-fluorocyclopentyl]-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]pyridin-2-amine?
The canonical SMILES for 3-(difluoromethoxy)-5-[2-[(3R)-3-fluorocyclopentyl]-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]pyridin-2-amine is Nc1ncc(-c2cc(N3CCCOCC3)nc(C3CC[C@@H](F)C3)n2)cc1OC(F)F.
What is the InChIKey of 3-(difluoromethoxy)-5-[2-[(3R)-3-fluorocyclopentyl]-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]pyridin-2-amine?
The InChIKey is DNHXPGQCEJOVGY-TYZXPVIJSA-N. The full InChI is InChI=1S/C20H24F3N5O2/c21-14-3-2-12(8-14)19-26-15(10-17(27-19)28-4-1-6-29-7-5-28)13-9-16(30-20(22)23)18(24)25-11-13/h9-12,14,20H,1-8H2,(H2,24,25)/t12?,14-/m1/s1.
What are the key properties of 3-(difluoromethoxy)-5-[2-[(3R)-3-fluorocyclopentyl]-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]pyridin-2-amine?
3-(difluoromethoxy)-5-[2-[(3R)-3-fluorocyclopentyl]-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]pyridin-2-amine has a molecular weight of 423.44 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-5-[2-[(3R)-3-fluorocyclopentyl]-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]pyridin-2-amine is sourced from PubChem (CID 127037511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).