(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine

C21H23N7O — CID 139406154

IUPAC(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine
SMILESCc1nnc(C)n1-c1cc(N2CCOC[C@H]2C)nc(-c2cccc3[nH]ccc23)n1
InChIInChI=1S/C21H23N7O/c1-13-12-29-10-9-27(13)19-11-20(28-14(2)25-26-15(28)3)24-21(23-19)17-5-4-6-18-16(17)7-8-22-18/h4-8,11,13,22H,9-10,12H2,1-3H3/t13-/m1/s1
InChIKeyKMEKSUJATVCMNA-CYBMUJFWSA-N
MW389.46 g/mol
LogP3.05
Rot. Bonds3

About (3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine

(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 139406154) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is (3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine
PubChem CID139406154
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine
SMILESCc1nnc(C)n1-c1cc(N2CCOC[C@H]2C)nc(-c2cccc3[nH]ccc23)n1
InChIInChI=1S/C21H23N7O/c1-13-12-29-10-9-27(13)19-11-20(28-14(2)25-26-15(28)3)24-21(23-19)17-5-4-6-18-16(17)7-8-22-18/h4-8,11,13,22H,9-10,12H2,1-3H3/t13-/m1/s1
InChIKeyKMEKSUJATVCMNA-CYBMUJFWSA-N
XLogP3.05
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[6-(1,4-dimethylpyrazol-5-yl)-2-(1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 139406033
[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane
CID 137417929
2-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide
CID 177380499
4-[2-(1H-indol-4-yl)-6-(1-propan-2-ylsulfonylcyclopropyl)pyrimidin-4-yl]-3-methylmorpholine
CID 75184871
imino-[4-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methyl-oxo-λ6-sulfane
CID 54762020
(3R)-4-[6-chloro-2-(1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-(2,6-dichloropyrimidin-4-yl)-3-methylmorpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 167581075
(3R)-4-[6-(1H-indol-4-yl)-1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl]-3-methylmorpholine
CID 167269705
5-[4-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3,5-dimethylpyrazol-1-yl]pyridine-3-carboxamide
CID 168831993
(3R)-4-[5-(1H-indol-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-methylmorpholine
CID 167270367
6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-amine
CID 137417744
[4-[4-(3,5-dimethyltriazol-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-1H-indol-6-yl]methanol
CID 165437035
4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]-3-methylmorpholine
CID 139406117

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of (3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine (CID 139406154) is (3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for (3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for (3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine is Cc1nnc(C)n1-c1cc(N2CCOC[C@H]2C)nc(-c2cccc3[nH]ccc23)n1.
What is the InChIKey of (3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is KMEKSUJATVCMNA-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H23N7O/c1-13-12-29-10-9-27(13)19-11-20(28-14(2)25-26-15(28)3)24-21(23-19)17-5-4-6-18-16(17)7-8-22-18/h4-8,11,13,22H,9-10,12H2,1-3H3/t13-/m1/s1.
What are the key properties of (3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine?
(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 389.46 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 139406154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).