6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-amine

C25H29F3N8O — CID 70660477

IUPAC6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-amine
SMILESNc1cc(C(F)(F)F)c(-c2cc(Nc3ccc(CN4CCCCC4)cn3)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C25H29F3N8O/c26-25(27,28)19-12-21(29)30-15-18(19)20-13-23(34-24(32-20)36-8-10-37-11-9-36)33-22-5-4-17(14-31-22)16-35-6-2-1-3-7-35/h4-5,12-15H,1-3,6-11,16H2,(H2,29,30)(H,31,32,33,34)
InChIKeyUSPUOADKYJRZRV-UHFFFAOYSA-N
MW514.56 g/mol
LogP4.10
Rot. Bonds6

About 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-amine

6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-amine (PubChem CID 70660477) has the molecular formula C25H29F3N8O and a molecular weight of 514.56 g/mol. Its IUPAC name is 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-amine
PubChem CID70660477
Molecular FormulaC25H29F3N8O
Molecular Weight514.56 g/mol
Exact Mass514.24
IUPAC Name6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-amine
SMILESNc1cc(C(F)(F)F)c(-c2cc(Nc3ccc(CN4CCCCC4)cn3)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C25H29F3N8O/c26-25(27,28)19-12-21(29)30-15-18(19)20-13-23(34-24(32-20)36-8-10-37-11-9-36)33-22-5-4-17(14-31-22)16-35-6-2-1-3-7-35/h4-5,12-15H,1-3,6-11,16H2,(H2,29,30)(H,31,32,33,34)
InChIKeyUSPUOADKYJRZRV-UHFFFAOYSA-N
XLogP4.10
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-amine?
The IUPAC name of 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-amine (CID 70660477) is 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-amine is Nc1cc(C(F)(F)F)c(-c2cc(Nc3ccc(CN4CCCCC4)cn3)nc(N3CCOCC3)n2)cn1.
What is the InChIKey of 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-amine?
The InChIKey is USPUOADKYJRZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N8O/c26-25(27,28)19-12-21(29)30-15-18(19)20-13-23(34-24(32-20)36-8-10-37-11-9-36)33-22-5-4-17(14-31-22)16-35-6-2-1-3-7-35/h4-5,12-15H,1-3,6-11,16H2,(H2,29,30)(H,31,32,33,34).
What are the key properties of 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-amine?
6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-amine has a molecular weight of 514.56 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 70660477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).