(3S)-2-[2-[2-(azetidin-1-yl)pyrimidin-4-yl]propyl]-3-methyl-4-(4-propan-2-ylpyrimidin-2-yl)morpholine

C22H32N6O — CID 170175457

IUPAC(3S)-2-[2-[2-(azetidin-1-yl)pyrimidin-4-yl]propyl]-3-methyl-4-(4-propan-2-ylpyrimidin-2-yl)morpholine
SMILESCC(C)c1ccnc(N2CCOC(CC(C)c3ccnc(N4CCC4)n3)[C@@H]2C)n1
InChIInChI=1S/C22H32N6O/c1-15(2)18-6-8-24-22(25-18)28-12-13-29-20(17(28)4)14-16(3)19-7-9-23-21(26-19)27-10-5-11-27/h6-9,15-17,20H,5,10-14H2,1-4H3/t16?,17-,20?/m0/s1
InChIKeyJGJWUIOTXQLUAE-GNZRSQJKSA-N
MW396.54 g/mol
LogP3.39
Rot. Bonds6

About (3S)-2-[2-[2-(azetidin-1-yl)pyrimidin-4-yl]propyl]-3-methyl-4-(4-propan-2-ylpyrimidin-2-yl)morpholine

(3S)-2-[2-[2-(azetidin-1-yl)pyrimidin-4-yl]propyl]-3-methyl-4-(4-propan-2-ylpyrimidin-2-yl)morpholine (PubChem CID 170175457) has the molecular formula C22H32N6O and a molecular weight of 396.54 g/mol. Its IUPAC name is (3S)-2-[2-[2-(azetidin-1-yl)pyrimidin-4-yl]propyl]-3-methyl-4-(4-propan-2-ylpyrimidin-2-yl)morpholine.

Molecular Properties

Compound Name(3S)-2-[2-[2-(azetidin-1-yl)pyrimidin-4-yl]propyl]-3-methyl-4-(4-propan-2-ylpyrimidin-2-yl)morpholine
PubChem CID170175457
Molecular FormulaC22H32N6O
Molecular Weight396.54 g/mol
Exact Mass396.26
IUPAC Name(3S)-2-[2-[2-(azetidin-1-yl)pyrimidin-4-yl]propyl]-3-methyl-4-(4-propan-2-ylpyrimidin-2-yl)morpholine
SMILESCC(C)c1ccnc(N2CCOC(CC(C)c3ccnc(N4CCC4)n3)[C@@H]2C)n1
InChIInChI=1S/C22H32N6O/c1-15(2)18-6-8-24-22(25-18)28-12-13-29-20(17(28)4)14-16(3)19-7-9-23-21(26-19)27-10-5-11-27/h6-9,15-17,20H,5,10-14H2,1-4H3/t16?,17-,20?/m0/s1
InChIKeyJGJWUIOTXQLUAE-GNZRSQJKSA-N
XLogP3.39
TPSA67.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-[2-(azetidin-1-yl)pyrimidin-4-yl]propyl]-3-methyl-4-(4-propan-2-ylpyrimidin-2-yl)morpholine?
The IUPAC name of (3S)-2-[2-[2-(azetidin-1-yl)pyrimidin-4-yl]propyl]-3-methyl-4-(4-propan-2-ylpyrimidin-2-yl)morpholine (CID 170175457) is (3S)-2-[2-[2-(azetidin-1-yl)pyrimidin-4-yl]propyl]-3-methyl-4-(4-propan-2-ylpyrimidin-2-yl)morpholine.
What is the SMILES notation for (3S)-2-[2-[2-(azetidin-1-yl)pyrimidin-4-yl]propyl]-3-methyl-4-(4-propan-2-ylpyrimidin-2-yl)morpholine?
The canonical SMILES for (3S)-2-[2-[2-(azetidin-1-yl)pyrimidin-4-yl]propyl]-3-methyl-4-(4-propan-2-ylpyrimidin-2-yl)morpholine is CC(C)c1ccnc(N2CCOC(CC(C)c3ccnc(N4CCC4)n3)[C@@H]2C)n1.
What is the InChIKey of (3S)-2-[2-[2-(azetidin-1-yl)pyrimidin-4-yl]propyl]-3-methyl-4-(4-propan-2-ylpyrimidin-2-yl)morpholine?
The InChIKey is JGJWUIOTXQLUAE-GNZRSQJKSA-N. The full InChI is InChI=1S/C22H32N6O/c1-15(2)18-6-8-24-22(25-18)28-12-13-29-20(17(28)4)14-16(3)19-7-9-23-21(26-19)27-10-5-11-27/h6-9,15-17,20H,5,10-14H2,1-4H3/t16?,17-,20?/m0/s1.
What are the key properties of (3S)-2-[2-[2-(azetidin-1-yl)pyrimidin-4-yl]propyl]-3-methyl-4-(4-propan-2-ylpyrimidin-2-yl)morpholine?
(3S)-2-[2-[2-(azetidin-1-yl)pyrimidin-4-yl]propyl]-3-methyl-4-(4-propan-2-ylpyrimidin-2-yl)morpholine has a molecular weight of 396.54 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-[2-(azetidin-1-yl)pyrimidin-4-yl]propyl]-3-methyl-4-(4-propan-2-ylpyrimidin-2-yl)morpholine is sourced from PubChem (CID 170175457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).