2-[2-(4-aminophenyl)-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-8-yl]propan-2-ol

C20H26N6O2 — CID 118944668

IUPAC2-[2-(4-aminophenyl)-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-8-yl]propan-2-ol
SMILESC[C@H]1COCCN1c1nc(-c2ccc(N)cc2)nc2nc(C(C)(C)O)n(C)c12
InChIInChI=1S/C20H26N6O2/c1-12-11-28-10-9-26(12)18-15-17(24-19(25(15)4)20(2,3)27)22-16(23-18)13-5-7-14(21)8-6-13/h5-8,12,27H,9-11,21H2,1-4H3/t12-/m0/s1
InChIKeyLYGUKVVIDGDXBW-LBPRGKRZSA-N
MW382.47 g/mol
LogP2.07
Rot. Bonds3

About 2-[2-(4-aminophenyl)-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-8-yl]propan-2-ol

2-[2-(4-aminophenyl)-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-8-yl]propan-2-ol (PubChem CID 118944668) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 2-[2-(4-aminophenyl)-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-8-yl]propan-2-ol.

Molecular Properties

Compound Name2-[2-(4-aminophenyl)-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-8-yl]propan-2-ol
PubChem CID118944668
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Name2-[2-(4-aminophenyl)-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-8-yl]propan-2-ol
SMILESC[C@H]1COCCN1c1nc(-c2ccc(N)cc2)nc2nc(C(C)(C)O)n(C)c12
InChIInChI=1S/C20H26N6O2/c1-12-11-28-10-9-26(12)18-15-17(24-19(25(15)4)20(2,3)27)22-16(23-18)13-5-7-14(21)8-6-13/h5-8,12,27H,9-11,21H2,1-4H3/t12-/m0/s1
InChIKeyLYGUKVVIDGDXBW-LBPRGKRZSA-N
XLogP2.07
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(3-methylmorpholin-4-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]aniline
CID 67506451
4-[4-[(3S)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]aniline
CID 59634543
4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline
CID 59380128
4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline
CID 68555623
1-methyl-3-[4-[4-(3-methylmorpholin-4-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 78107134
3-[1-[2-(4-aminophenyl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]cyclopropyl]sulfanylpropan-1-ol
CID 143741921
6-methyl-2-(3-methylmorpholin-4-yl)pyridin-3-amine
CID 81131826
4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]aniline
CID 59379993
1-[4-[7-(2-amino-2-methylpropanoyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 67177015
N-hydroxy-4-[4-[(3S)-3-methylmorpholin-4-yl]quinazolin-2-yl]benzamide
CID 164610201
1-[4-[6-(2,2-dimethylpropyl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 46912888
2-fluoro-4-[4-(3-methylmorpholin-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]aniline
CID 123950822

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminophenyl)-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-8-yl]propan-2-ol?
The IUPAC name of 2-[2-(4-aminophenyl)-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-8-yl]propan-2-ol (CID 118944668) is 2-[2-(4-aminophenyl)-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-8-yl]propan-2-ol.
What is the SMILES notation for 2-[2-(4-aminophenyl)-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-8-yl]propan-2-ol?
The canonical SMILES for 2-[2-(4-aminophenyl)-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-8-yl]propan-2-ol is C[C@H]1COCCN1c1nc(-c2ccc(N)cc2)nc2nc(C(C)(C)O)n(C)c12.
What is the InChIKey of 2-[2-(4-aminophenyl)-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-8-yl]propan-2-ol?
The InChIKey is LYGUKVVIDGDXBW-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-12-11-28-10-9-26(12)18-15-17(24-19(25(15)4)20(2,3)27)22-16(23-18)13-5-7-14(21)8-6-13/h5-8,12,27H,9-11,21H2,1-4H3/t12-/m0/s1.
What are the key properties of 2-[2-(4-aminophenyl)-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-8-yl]propan-2-ol?
2-[2-(4-aminophenyl)-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-8-yl]propan-2-ol has a molecular weight of 382.47 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminophenyl)-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-8-yl]propan-2-ol is sourced from PubChem (CID 118944668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).