4-(difluoromethyl)-5-(6-morpholin-4-yl-2-piperazin-1-ylpyrimidin-4-yl)pyrimidin-2-amine

C17H22F2N8O — CID 121334399

IUPAC4-(difluoromethyl)-5-(6-morpholin-4-yl-2-piperazin-1-ylpyrimidin-4-yl)pyrimidin-2-amine
SMILESNc1ncc(-c2cc(N3CCOCC3)nc(N3CCNCC3)n2)c(C(F)F)n1
InChIInChI=1S/C17H22F2N8O/c18-15(19)14-11(10-22-16(20)25-14)12-9-13(26-5-7-28-8-6-26)24-17(23-12)27-3-1-21-2-4-27/h9-10,15,21H,1-8H2,(H2,20,22,25)
InChIKeyNTCMWLYIMJNISB-UHFFFAOYSA-N
MW392.41 g/mol
LogP0.70
Rot. Bonds4

About 4-(difluoromethyl)-5-(6-morpholin-4-yl-2-piperazin-1-ylpyrimidin-4-yl)pyrimidin-2-amine

4-(difluoromethyl)-5-(6-morpholin-4-yl-2-piperazin-1-ylpyrimidin-4-yl)pyrimidin-2-amine (PubChem CID 121334399) has the molecular formula C17H22F2N8O and a molecular weight of 392.41 g/mol. Its IUPAC name is 4-(difluoromethyl)-5-(6-morpholin-4-yl-2-piperazin-1-ylpyrimidin-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(difluoromethyl)-5-(6-morpholin-4-yl-2-piperazin-1-ylpyrimidin-4-yl)pyrimidin-2-amine
PubChem CID121334399
Molecular FormulaC17H22F2N8O
Molecular Weight392.41 g/mol
Exact Mass392.19
IUPAC Name4-(difluoromethyl)-5-(6-morpholin-4-yl-2-piperazin-1-ylpyrimidin-4-yl)pyrimidin-2-amine
SMILESNc1ncc(-c2cc(N3CCOCC3)nc(N3CCNCC3)n2)c(C(F)F)n1
InChIInChI=1S/C17H22F2N8O/c18-15(19)14-11(10-22-16(20)25-14)12-9-13(26-5-7-28-8-6-26)24-17(23-12)27-3-1-21-2-4-27/h9-10,15,21H,1-8H2,(H2,20,22,25)
InChIKeyNTCMWLYIMJNISB-UHFFFAOYSA-N
XLogP0.70
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-5-(6-morpholin-4-yl-2-piperazin-1-ylpyrimidin-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-(difluoromethyl)-5-(6-morpholin-4-yl-2-piperazin-1-ylpyrimidin-4-yl)pyrimidin-2-amine (CID 121334399) is 4-(difluoromethyl)-5-(6-morpholin-4-yl-2-piperazin-1-ylpyrimidin-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-(difluoromethyl)-5-(6-morpholin-4-yl-2-piperazin-1-ylpyrimidin-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-(difluoromethyl)-5-(6-morpholin-4-yl-2-piperazin-1-ylpyrimidin-4-yl)pyrimidin-2-amine is Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCNCC3)n2)c(C(F)F)n1.
What is the InChIKey of 4-(difluoromethyl)-5-(6-morpholin-4-yl-2-piperazin-1-ylpyrimidin-4-yl)pyrimidin-2-amine?
The InChIKey is NTCMWLYIMJNISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N8O/c18-15(19)14-11(10-22-16(20)25-14)12-9-13(26-5-7-28-8-6-26)24-17(23-12)27-3-1-21-2-4-27/h9-10,15,21H,1-8H2,(H2,20,22,25).
What are the key properties of 4-(difluoromethyl)-5-(6-morpholin-4-yl-2-piperazin-1-ylpyrimidin-4-yl)pyrimidin-2-amine?
4-(difluoromethyl)-5-(6-morpholin-4-yl-2-piperazin-1-ylpyrimidin-4-yl)pyrimidin-2-amine has a molecular weight of 392.41 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-5-(6-morpholin-4-yl-2-piperazin-1-ylpyrimidin-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 121334399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).