4-fluoro-5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]pyridin-2-amine

C18H22FN5O3S — CID 121428416

IUPAC4-fluoro-5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]pyridin-2-amine
SMILESC[C@H]1COCCN1c1nc(-c2cnc(N)cc2F)cc(C2(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C18H22FN5O3S/c1-11-10-27-6-5-24(11)17-22-14(12-9-21-16(20)7-13(12)19)8-15(23-17)18(3-4-18)28(2,25)26/h7-9,11H,3-6,10H2,1-2H3,(H2,20,21)/t11-/m0/s1
InChIKeyLBIPJQHFIZPQHA-NSHDSACASA-N
MW407.47 g/mol
LogP1.52
Rot. Bonds4

About 4-fluoro-5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]pyridin-2-amine

4-fluoro-5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]pyridin-2-amine (PubChem CID 121428416) has the molecular formula C18H22FN5O3S and a molecular weight of 407.47 g/mol. Its IUPAC name is 4-fluoro-5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name4-fluoro-5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]pyridin-2-amine
PubChem CID121428416
Molecular FormulaC18H22FN5O3S
Molecular Weight407.47 g/mol
Exact Mass407.14
IUPAC Name4-fluoro-5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]pyridin-2-amine
SMILESC[C@H]1COCCN1c1nc(-c2cnc(N)cc2F)cc(C2(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C18H22FN5O3S/c1-11-10-27-6-5-24(11)17-22-14(12-9-21-16(20)7-13(12)19)8-15(23-17)18(3-4-18)28(2,25)26/h7-9,11H,3-6,10H2,1-2H3,(H2,20,21)/t11-/m0/s1
InChIKeyLBIPJQHFIZPQHA-NSHDSACASA-N
XLogP1.52
TPSA111.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]pyridin-2-amine?
The IUPAC name of 4-fluoro-5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]pyridin-2-amine (CID 121428416) is 4-fluoro-5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]pyridin-2-amine.
What is the SMILES notation for 4-fluoro-5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]pyridin-2-amine?
The canonical SMILES for 4-fluoro-5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]pyridin-2-amine is C[C@H]1COCCN1c1nc(-c2cnc(N)cc2F)cc(C2(S(C)(=O)=O)CC2)n1.
What is the InChIKey of 4-fluoro-5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]pyridin-2-amine?
The InChIKey is LBIPJQHFIZPQHA-NSHDSACASA-N. The full InChI is InChI=1S/C18H22FN5O3S/c1-11-10-27-6-5-24(11)17-22-14(12-9-21-16(20)7-13(12)19)8-15(23-17)18(3-4-18)28(2,25)26/h7-9,11H,3-6,10H2,1-2H3,(H2,20,21)/t11-/m0/s1.
What are the key properties of 4-fluoro-5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]pyridin-2-amine?
4-fluoro-5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]pyridin-2-amine has a molecular weight of 407.47 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]pyridin-2-amine is sourced from PubChem (CID 121428416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).