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

C17H23F2N9O — CID 165401936

IUPAC4-(difluoromethyl)-5-[4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine
SMILESCN1CCN(c2nc(-c3cnc(N)nc3C(F)F)nc(N3CCOCC3)n2)CC1
InChIInChI=1S/C17H23F2N9O/c1-26-2-4-27(5-3-26)16-23-14(11-10-21-15(20)22-12(11)13(18)19)24-17(25-16)28-6-8-29-9-7-28/h10,13H,2-9H2,1H3,(H2,20,21,22)
InChIKeyCXONKAMOOLITSA-UHFFFAOYSA-N
MW407.43 g/mol
LogP0.44
Rot. Bonds4

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

4-(difluoromethyl)-5-[4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine (PubChem CID 165401936) has the molecular formula C17H23F2N9O and a molecular weight of 407.43 g/mol. Its IUPAC name is 4-(difluoromethyl)-5-[4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(difluoromethyl)-5-[4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine
PubChem CID165401936
Molecular FormulaC17H23F2N9O
Molecular Weight407.43 g/mol
Exact Mass407.20
IUPAC Name4-(difluoromethyl)-5-[4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine
SMILESCN1CCN(c2nc(-c3cnc(N)nc3C(F)F)nc(N3CCOCC3)n2)CC1
InChIInChI=1S/C17H23F2N9O/c1-26-2-4-27(5-3-26)16-23-14(11-10-21-15(20)22-12(11)13(18)19)24-17(25-16)28-6-8-29-9-7-28/h10,13H,2-9H2,1H3,(H2,20,21,22)
InChIKeyCXONKAMOOLITSA-UHFFFAOYSA-N
XLogP0.44
TPSA109.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-5-[4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine?
The IUPAC name of 4-(difluoromethyl)-5-[4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine (CID 165401936) is 4-(difluoromethyl)-5-[4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(difluoromethyl)-5-[4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(difluoromethyl)-5-[4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine is CN1CCN(c2nc(-c3cnc(N)nc3C(F)F)nc(N3CCOCC3)n2)CC1.
What is the InChIKey of 4-(difluoromethyl)-5-[4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine?
The InChIKey is CXONKAMOOLITSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N9O/c1-26-2-4-27(5-3-26)16-23-14(11-10-21-15(20)22-12(11)13(18)19)24-17(25-16)28-6-8-29-9-7-28/h10,13H,2-9H2,1H3,(H2,20,21,22).
What are the key properties of 4-(difluoromethyl)-5-[4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine?
4-(difluoromethyl)-5-[4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine has a molecular weight of 407.43 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-5-[4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 165401936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).