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

C20H27N5O4S — CID 121428571

IUPAC4-methoxy-5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]pyridin-2-amine
SMILESCOc1cc(N)ncc1-c1cc(C2(S(C)(=O)=O)CCC2)nc(N2CCOC[C@@H]2C)n1
InChIInChI=1S/C20H27N5O4S/c1-13-12-29-8-7-25(13)19-23-15(14-11-22-18(21)10-16(14)28-2)9-17(24-19)20(5-4-6-20)30(3,26)27/h9-11,13H,4-8,12H2,1-3H3,(H2,21,22)/t13-/m0/s1
InChIKeyTVMLLBNXRXSQFV-ZDUSSCGKSA-N
MW433.53 g/mol
LogP1.78
Rot. Bonds5

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

4-methoxy-5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]pyridin-2-amine (PubChem CID 121428571) has the molecular formula C20H27N5O4S and a molecular weight of 433.53 g/mol. Its IUPAC name is 4-methoxy-5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name4-methoxy-5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]pyridin-2-amine
PubChem CID121428571
Molecular FormulaC20H27N5O4S
Molecular Weight433.53 g/mol
Exact Mass433.18
IUPAC Name4-methoxy-5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]pyridin-2-amine
SMILESCOc1cc(N)ncc1-c1cc(C2(S(C)(=O)=O)CCC2)nc(N2CCOC[C@@H]2C)n1
InChIInChI=1S/C20H27N5O4S/c1-13-12-29-8-7-25(13)19-23-15(14-11-22-18(21)10-16(14)28-2)9-17(24-19)20(5-4-6-20)30(3,26)27/h9-11,13H,4-8,12H2,1-3H3,(H2,21,22)/t13-/m0/s1
InChIKeyTVMLLBNXRXSQFV-ZDUSSCGKSA-N
XLogP1.78
TPSA120.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]pyridin-2-amine?
The IUPAC name of 4-methoxy-5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]pyridin-2-amine (CID 121428571) is 4-methoxy-5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]pyridin-2-amine.
What is the SMILES notation for 4-methoxy-5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]pyridin-2-amine?
The canonical SMILES for 4-methoxy-5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]pyridin-2-amine is COc1cc(N)ncc1-c1cc(C2(S(C)(=O)=O)CCC2)nc(N2CCOC[C@@H]2C)n1.
What is the InChIKey of 4-methoxy-5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]pyridin-2-amine?
The InChIKey is TVMLLBNXRXSQFV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H27N5O4S/c1-13-12-29-8-7-25(13)19-23-15(14-11-22-18(21)10-16(14)28-2)9-17(24-19)20(5-4-6-20)30(3,26)27/h9-11,13H,4-8,12H2,1-3H3,(H2,21,22)/t13-/m0/s1.
What are the key properties of 4-methoxy-5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]pyridin-2-amine?
4-methoxy-5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]pyridin-2-amine has a molecular weight of 433.53 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]pyridin-2-amine is sourced from PubChem (CID 121428571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).