1-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]piperidin-4-amine

C18H31N5O3S — CID 57427723

IUPAC1-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]piperidin-4-amine
SMILESC[C@H]1COCCN1c1cc(C(C)(C)S(C)(=O)=O)nc(N2CCC(N)CC2)n1
InChIInChI=1S/C18H31N5O3S/c1-13-12-26-10-9-23(13)16-11-15(18(2,3)27(4,24)25)20-17(21-16)22-7-5-14(19)6-8-22/h11,13-14H,5-10,12,19H2,1-4H3/t13-/m0/s1
InChIKeyHHNOSYCXOYQOKV-ZDUSSCGKSA-N
MW397.55 g/mol
LogP0.91
Rot. Bonds4

About 1-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]piperidin-4-amine

1-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]piperidin-4-amine (PubChem CID 57427723) has the molecular formula C18H31N5O3S and a molecular weight of 397.55 g/mol. Its IUPAC name is 1-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]piperidin-4-amine
PubChem CID57427723
Molecular FormulaC18H31N5O3S
Molecular Weight397.55 g/mol
Exact Mass397.21
IUPAC Name1-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]piperidin-4-amine
SMILESC[C@H]1COCCN1c1cc(C(C)(C)S(C)(=O)=O)nc(N2CCC(N)CC2)n1
InChIInChI=1S/C18H31N5O3S/c1-13-12-26-10-9-23(13)16-11-15(18(2,3)27(4,24)25)20-17(21-16)22-7-5-14(19)6-8-22/h11,13-14H,5-10,12,19H2,1-4H3/t13-/m0/s1
InChIKeyHHNOSYCXOYQOKV-ZDUSSCGKSA-N
XLogP0.91
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

imino-methyl-[2-[6-[(3R)-3-methylmorpholin-4-yl]-2-morpholin-4-ylpyrimidin-4-yl]propan-2-yl]-oxo-λ6-sulfane
CID 166756320
4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline
CID 59380128
(3S)-3-methyl-4-[6-(2-methylsulfonylpropan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]morpholine
CID 25175884
1-[2,6-difluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-ethylurea
CID 57427699
4-hydroxy-N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]piperidine-1-carboxamide
CID 59380009
1-cyclopropyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]-2-pyridinyl]urea
CID 57462611
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate
CID 59379977
4-[2-methyl-6-(2-methylsulfonylpropan-2-yl)pyrimidin-4-yl]morpholine
CID 147484596
1-[2,6-difluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 57427700
1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-(1H-pyrazol-5-yl)urea
CID 57427693
(3S)-4-[6-(2-ethylsulfonylpropan-2-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 141203702
(2R,6S)-2,6-dimethyl-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]morpholine
CID 68506449

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]piperidin-4-amine?
The IUPAC name of 1-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]piperidin-4-amine (CID 57427723) is 1-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]piperidin-4-amine.
What is the SMILES notation for 1-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]piperidin-4-amine?
The canonical SMILES for 1-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]piperidin-4-amine is C[C@H]1COCCN1c1cc(C(C)(C)S(C)(=O)=O)nc(N2CCC(N)CC2)n1.
What is the InChIKey of 1-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]piperidin-4-amine?
The InChIKey is HHNOSYCXOYQOKV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H31N5O3S/c1-13-12-26-10-9-23(13)16-11-15(18(2,3)27(4,24)25)20-17(21-16)22-7-5-14(19)6-8-22/h11,13-14H,5-10,12,19H2,1-4H3/t13-/m0/s1.
What are the key properties of 1-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]piperidin-4-amine?
1-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]piperidin-4-amine has a molecular weight of 397.55 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]piperidin-4-amine is sourced from PubChem (CID 57427723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).