4-(difluoromethyl)-5-(4-morpholin-4-yl-6-piperazin-1-yl-1,3,5-triazin-2-yl)pyrimidin-2-amine

C16H21F2N9O — CID 121334394

IUPAC4-(difluoromethyl)-5-(4-morpholin-4-yl-6-piperazin-1-yl-1,3,5-triazin-2-yl)pyrimidin-2-amine
SMILESNc1ncc(-c2nc(N3CCNCC3)nc(N3CCOCC3)n2)c(C(F)F)n1
InChIInChI=1S/C16H21F2N9O/c17-12(18)11-10(9-21-14(19)22-11)13-23-15(26-3-1-20-2-4-26)25-16(24-13)27-5-7-28-8-6-27/h9,12,20H,1-8H2,(H2,19,21,22)
InChIKeyXCNFYBQLCHFJJF-UHFFFAOYSA-N
MW393.40 g/mol
LogP0.09
Rot. Bonds4

About 4-(difluoromethyl)-5-(4-morpholin-4-yl-6-piperazin-1-yl-1,3,5-triazin-2-yl)pyrimidin-2-amine

4-(difluoromethyl)-5-(4-morpholin-4-yl-6-piperazin-1-yl-1,3,5-triazin-2-yl)pyrimidin-2-amine (PubChem CID 121334394) has the molecular formula C16H21F2N9O and a molecular weight of 393.40 g/mol. Its IUPAC name is 4-(difluoromethyl)-5-(4-morpholin-4-yl-6-piperazin-1-yl-1,3,5-triazin-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(difluoromethyl)-5-(4-morpholin-4-yl-6-piperazin-1-yl-1,3,5-triazin-2-yl)pyrimidin-2-amine
PubChem CID121334394
Molecular FormulaC16H21F2N9O
Molecular Weight393.40 g/mol
Exact Mass393.18
IUPAC Name4-(difluoromethyl)-5-(4-morpholin-4-yl-6-piperazin-1-yl-1,3,5-triazin-2-yl)pyrimidin-2-amine
SMILESNc1ncc(-c2nc(N3CCNCC3)nc(N3CCOCC3)n2)c(C(F)F)n1
InChIInChI=1S/C16H21F2N9O/c17-12(18)11-10(9-21-14(19)22-11)13-23-15(26-3-1-20-2-4-26)25-16(24-13)27-5-7-28-8-6-27/h9,12,20H,1-8H2,(H2,19,21,22)
InChIKeyXCNFYBQLCHFJJF-UHFFFAOYSA-N
XLogP0.09
TPSA118.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-5-(4-morpholin-4-yl-6-piperazin-1-yl-1,3,5-triazin-2-yl)pyrimidin-2-amine?
The IUPAC name of 4-(difluoromethyl)-5-(4-morpholin-4-yl-6-piperazin-1-yl-1,3,5-triazin-2-yl)pyrimidin-2-amine (CID 121334394) is 4-(difluoromethyl)-5-(4-morpholin-4-yl-6-piperazin-1-yl-1,3,5-triazin-2-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-(difluoromethyl)-5-(4-morpholin-4-yl-6-piperazin-1-yl-1,3,5-triazin-2-yl)pyrimidin-2-amine?
The canonical SMILES for 4-(difluoromethyl)-5-(4-morpholin-4-yl-6-piperazin-1-yl-1,3,5-triazin-2-yl)pyrimidin-2-amine is Nc1ncc(-c2nc(N3CCNCC3)nc(N3CCOCC3)n2)c(C(F)F)n1.
What is the InChIKey of 4-(difluoromethyl)-5-(4-morpholin-4-yl-6-piperazin-1-yl-1,3,5-triazin-2-yl)pyrimidin-2-amine?
The InChIKey is XCNFYBQLCHFJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N9O/c17-12(18)11-10(9-21-14(19)22-11)13-23-15(26-3-1-20-2-4-26)25-16(24-13)27-5-7-28-8-6-27/h9,12,20H,1-8H2,(H2,19,21,22).
What are the key properties of 4-(difluoromethyl)-5-(4-morpholin-4-yl-6-piperazin-1-yl-1,3,5-triazin-2-yl)pyrimidin-2-amine?
4-(difluoromethyl)-5-(4-morpholin-4-yl-6-piperazin-1-yl-1,3,5-triazin-2-yl)pyrimidin-2-amine has a molecular weight of 393.40 g/mol, XLogP of 0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-5-(4-morpholin-4-yl-6-piperazin-1-yl-1,3,5-triazin-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 121334394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).