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

C22H32F2N10O — CID 174350787

IUPAC4-(difluoromethyl)-5-[4-morpholin-4-yl-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2nc(N3CCOCC3)nc(N3CCN(CC4CCNCC4)CC3)n2)c(C(F)F)n1
InChIInChI=1S/C22H32F2N10O/c23-18(24)17-16(13-27-20(25)28-17)19-29-21(31-22(30-19)34-9-11-35-12-10-34)33-7-5-32(6-8-33)14-15-1-3-26-4-2-15/h13,15,18,26H,1-12,14H2,(H2,25,27,28)
InChIKeyBXQPKMDFPTVEQC-UHFFFAOYSA-N
MW490.56 g/mol
LogP0.81
Rot. Bonds6

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

4-(difluoromethyl)-5-[4-morpholin-4-yl-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]pyrimidin-2-amine (PubChem CID 174350787) has the molecular formula C22H32F2N10O and a molecular weight of 490.56 g/mol. Its IUPAC name is 4-(difluoromethyl)-5-[4-morpholin-4-yl-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(difluoromethyl)-5-[4-morpholin-4-yl-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]pyrimidin-2-amine
PubChem CID174350787
Molecular FormulaC22H32F2N10O
Molecular Weight490.56 g/mol
Exact Mass490.27
IUPAC Name4-(difluoromethyl)-5-[4-morpholin-4-yl-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2nc(N3CCOCC3)nc(N3CCN(CC4CCNCC4)CC3)n2)c(C(F)F)n1
InChIInChI=1S/C22H32F2N10O/c23-18(24)17-16(13-27-20(25)28-17)19-29-21(31-22(30-19)34-9-11-35-12-10-34)33-7-5-32(6-8-33)14-15-1-3-26-4-2-15/h13,15,18,26H,1-12,14H2,(H2,25,27,28)
InChIKeyBXQPKMDFPTVEQC-UHFFFAOYSA-N
XLogP0.81
TPSA121.45 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-(difluoromethyl)-5-[4-morpholin-4-yl-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]pyrimidin-2-amine with MolForge

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Related Compounds

1-[4-[[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 171749402
1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-(2-pyrrolidin-3-ylethyl)piperazin-1-yl]butane-1,4-dione
CID 177044260
1-[3-[[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]azetidin-1-yl]-7-methyloct-6-ene-1,5-dione
CID 171749454
4-(difluoromethyl)-5-[4-(3-methylmorpholin-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine
CID 121334508
1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]butan-1-one
CID 174352368
4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholin-3-one
CID 121334484
(E)-1-[4-[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-4-piperidin-1-ylbut-2-en-1-one
CID 171749444
5-[4,6-bis(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyrimidin-2-amine
CID 121334493
(E)-1-[4-[[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]oct-6-ene-1,5-dione
CID 171749356
tert-butyl 4-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutyl]piperidine-1-carboxylate
CID 171749325
1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(piperidin-3-ylmethoxy)ethanone;hydrochloride
CID 174189151
5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 46202652

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-5-[4-morpholin-4-yl-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]pyrimidin-2-amine?
The IUPAC name of 4-(difluoromethyl)-5-[4-morpholin-4-yl-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]pyrimidin-2-amine (CID 174350787) is 4-(difluoromethyl)-5-[4-morpholin-4-yl-6-[4-(piperidin-4-ylmethyl)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-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(difluoromethyl)-5-[4-morpholin-4-yl-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]pyrimidin-2-amine is Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCN(CC4CCNCC4)CC3)n2)c(C(F)F)n1.
What is the InChIKey of 4-(difluoromethyl)-5-[4-morpholin-4-yl-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]pyrimidin-2-amine?
The InChIKey is BXQPKMDFPTVEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2N10O/c23-18(24)17-16(13-27-20(25)28-17)19-29-21(31-22(30-19)34-9-11-35-12-10-34)33-7-5-32(6-8-33)14-15-1-3-26-4-2-15/h13,15,18,26H,1-12,14H2,(H2,25,27,28).
What are the key properties of 4-(difluoromethyl)-5-[4-morpholin-4-yl-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]pyrimidin-2-amine?
4-(difluoromethyl)-5-[4-morpholin-4-yl-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]pyrimidin-2-amine has a molecular weight of 490.56 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-5-[4-morpholin-4-yl-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 174350787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).