3-[1-[2-(4-aminophenyl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]cyclopropyl]sulfanylpropan-1-ol

C21H28N4O2S — CID 143741921

IUPAC3-[1-[2-(4-aminophenyl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]cyclopropyl]sulfanylpropan-1-ol
SMILESCC1COCCN1c1cc(C2(SCCCO)CC2)nc(-c2ccc(N)cc2)n1
InChIInChI=1S/C21H28N4O2S/c1-15-14-27-11-9-25(15)19-13-18(21(7-8-21)28-12-2-10-26)23-20(24-19)16-3-5-17(22)6-4-16/h3-6,13,15,26H,2,7-12,14,22H2,1H3
InChIKeyRZWHIQPHOPXGRK-UHFFFAOYSA-N
MW400.55 g/mol
LogP3.06
Rot. Bonds7

About 3-[1-[2-(4-aminophenyl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]cyclopropyl]sulfanylpropan-1-ol

3-[1-[2-(4-aminophenyl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]cyclopropyl]sulfanylpropan-1-ol (PubChem CID 143741921) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 3-[1-[2-(4-aminophenyl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]cyclopropyl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-[1-[2-(4-aminophenyl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]cyclopropyl]sulfanylpropan-1-ol
PubChem CID143741921
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name3-[1-[2-(4-aminophenyl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]cyclopropyl]sulfanylpropan-1-ol
SMILESCC1COCCN1c1cc(C2(SCCCO)CC2)nc(-c2ccc(N)cc2)n1
InChIInChI=1S/C21H28N4O2S/c1-15-14-27-11-9-25(15)19-13-18(21(7-8-21)28-12-2-10-26)23-20(24-19)16-3-5-17(22)6-4-16/h3-6,13,15,26H,2,7-12,14,22H2,1H3
InChIKeyRZWHIQPHOPXGRK-UHFFFAOYSA-N
XLogP3.06
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(4-aminophenyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]ethanol;dichloropalladium;bis(triphenylphosphane)
CID 173103574
1-[4-[4-[1-(4-aminophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2,2-difluoroethyl)urea
CID 89213595
4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline
CID 59380128
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[1-[(4-methyl-1,3-thiazol-3-ium-2-yl)sulfanyl]cyclopropyl]pyrimidin-2-yl]phenyl]carbamate
CID 147208224
1-[5-[4-(1-cyclopropylsulfanylcyclopropyl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]-3-(1-methylpyrazol-4-yl)urea
CID 145134429
4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-2-yl]aniline
CID 59379985
4-[4-[1-[3-(difluoromethoxy)propylsulfonyl]propyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline
CID 68843287
4-[4-(3-methylmorpholin-4-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]aniline
CID 67506451
(3R)-3-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(4-nitrophenyl)pyrimidin-4-yl]morpholine
CID 68761442
4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]aniline
CID 59379993
2-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-carbamoylanilino]acetic acid
CID 68842791
2-[2-(4-aminophenyl)-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-8-yl]propan-2-ol
CID 118944668

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(4-aminophenyl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]cyclopropyl]sulfanylpropan-1-ol?
The IUPAC name of 3-[1-[2-(4-aminophenyl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]cyclopropyl]sulfanylpropan-1-ol (CID 143741921) is 3-[1-[2-(4-aminophenyl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]cyclopropyl]sulfanylpropan-1-ol.
What is the SMILES notation for 3-[1-[2-(4-aminophenyl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]cyclopropyl]sulfanylpropan-1-ol?
The canonical SMILES for 3-[1-[2-(4-aminophenyl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]cyclopropyl]sulfanylpropan-1-ol is CC1COCCN1c1cc(C2(SCCCO)CC2)nc(-c2ccc(N)cc2)n1.
What is the InChIKey of 3-[1-[2-(4-aminophenyl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]cyclopropyl]sulfanylpropan-1-ol?
The InChIKey is RZWHIQPHOPXGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-15-14-27-11-9-25(15)19-13-18(21(7-8-21)28-12-2-10-26)23-20(24-19)16-3-5-17(22)6-4-16/h3-6,13,15,26H,2,7-12,14,22H2,1H3.
What are the key properties of 3-[1-[2-(4-aminophenyl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]cyclopropyl]sulfanylpropan-1-ol?
3-[1-[2-(4-aminophenyl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]cyclopropyl]sulfanylpropan-1-ol has a molecular weight of 400.55 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(4-aminophenyl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]cyclopropyl]sulfanylpropan-1-ol is sourced from PubChem (CID 143741921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).