3-[2-(morpholin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile

C19H17F3N6O — CID 139336017

IUPAC3-[2-(morpholin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
SMILESN#Cc1ccc2c(-c3nc(NCC4COCCN4)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C19H17F3N6O/c20-19(21,22)15-9-27-18(26-7-12-10-29-4-3-24-12)28-17(15)14-8-25-16-5-11(6-23)1-2-13(14)16/h1-2,5,8-9,12,24-25H,3-4,7,10H2,(H,26,27,28)
InChIKeyMPMJQJKHKNVJIJ-UHFFFAOYSA-N
MW402.38 g/mol
LogP2.92
Rot. Bonds4

About 3-[2-(morpholin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile

3-[2-(morpholin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile (PubChem CID 139336017) has the molecular formula C19H17F3N6O and a molecular weight of 402.38 g/mol. Its IUPAC name is 3-[2-(morpholin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name3-[2-(morpholin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
PubChem CID139336017
Molecular FormulaC19H17F3N6O
Molecular Weight402.38 g/mol
Exact Mass402.14
IUPAC Name3-[2-(morpholin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
SMILESN#Cc1ccc2c(-c3nc(NCC4COCCN4)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C19H17F3N6O/c20-19(21,22)15-9-27-18(26-7-12-10-29-4-3-24-12)28-17(15)14-8-25-16-5-11(6-23)1-2-13(14)16/h1-2,5,8-9,12,24-25H,3-4,7,10H2,(H,26,27,28)
InChIKeyMPMJQJKHKNVJIJ-UHFFFAOYSA-N
XLogP2.92
TPSA98.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(morpholin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile?
The IUPAC name of 3-[2-(morpholin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile (CID 139336017) is 3-[2-(morpholin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile.
What is the SMILES notation for 3-[2-(morpholin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile?
The canonical SMILES for 3-[2-(morpholin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile is N#Cc1ccc2c(-c3nc(NCC4COCCN4)ncc3C(F)(F)F)c[nH]c2c1.
What is the InChIKey of 3-[2-(morpholin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile?
The InChIKey is MPMJQJKHKNVJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O/c20-19(21,22)15-9-27-18(26-7-12-10-29-4-3-24-12)28-17(15)14-8-25-16-5-11(6-23)1-2-13(14)16/h1-2,5,8-9,12,24-25H,3-4,7,10H2,(H,26,27,28).
What are the key properties of 3-[2-(morpholin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile?
3-[2-(morpholin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile has a molecular weight of 402.38 g/mol, XLogP of 2.92, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(morpholin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile is sourced from PubChem (CID 139336017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).