5-[[4-(pyrrolidin-3-ylmethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile

C16H16F3N7 — CID 150547999

IUPAC5-[[4-(pyrrolidin-3-ylmethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
SMILESN#Cc1ccc(Nc2nc(NCC3CCNC3)cc(C(F)(F)F)n2)cn1
InChIInChI=1S/C16H16F3N7/c17-16(18,19)13-5-14(23-8-10-3-4-21-7-10)26-15(25-13)24-12-2-1-11(6-20)22-9-12/h1-2,5,9-10,21H,3-4,7-8H2,(H2,23,24,25,26)
InChIKeyIHGRRMWQJCUADR-UHFFFAOYSA-N
MW363.35 g/mol
LogP2.53
Rot. Bonds5

About 5-[[4-(pyrrolidin-3-ylmethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile

5-[[4-(pyrrolidin-3-ylmethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile (PubChem CID 150547999) has the molecular formula C16H16F3N7 and a molecular weight of 363.35 g/mol. Its IUPAC name is 5-[[4-(pyrrolidin-3-ylmethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-(pyrrolidin-3-ylmethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
PubChem CID150547999
Molecular FormulaC16H16F3N7
Molecular Weight363.35 g/mol
Exact Mass363.14
IUPAC Name5-[[4-(pyrrolidin-3-ylmethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
SMILESN#Cc1ccc(Nc2nc(NCC3CCNC3)cc(C(F)(F)F)n2)cn1
InChIInChI=1S/C16H16F3N7/c17-16(18,19)13-5-14(23-8-10-3-4-21-7-10)26-15(25-13)24-12-2-1-11(6-20)22-9-12/h1-2,5,9-10,21H,3-4,7-8H2,(H2,23,24,25,26)
InChIKeyIHGRRMWQJCUADR-UHFFFAOYSA-N
XLogP2.53
TPSA98.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(pyrrolidin-3-ylmethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 5-[[4-(pyrrolidin-3-ylmethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile (CID 150547999) is 5-[[4-(pyrrolidin-3-ylmethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[[4-(pyrrolidin-3-ylmethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 5-[[4-(pyrrolidin-3-ylmethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile is N#Cc1ccc(Nc2nc(NCC3CCNC3)cc(C(F)(F)F)n2)cn1.
What is the InChIKey of 5-[[4-(pyrrolidin-3-ylmethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The InChIKey is IHGRRMWQJCUADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N7/c17-16(18,19)13-5-14(23-8-10-3-4-21-7-10)26-15(25-13)24-12-2-1-11(6-20)22-9-12/h1-2,5,9-10,21H,3-4,7-8H2,(H2,23,24,25,26).
What are the key properties of 5-[[4-(pyrrolidin-3-ylmethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
5-[[4-(pyrrolidin-3-ylmethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile has a molecular weight of 363.35 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(pyrrolidin-3-ylmethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 150547999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).