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

C20H27F2N9O2 — CID 174352368

IUPAC1-[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
SMILESCCCC(=O)N1CCN(c2nc(-c3cnc(N)nc3C(F)F)nc(N3CCOCC3)n2)CC1
InChIInChI=1S/C20H27F2N9O2/c1-2-3-14(32)29-4-6-30(7-5-29)19-26-17(13-12-24-18(23)25-15(13)16(21)22)27-20(28-19)31-8-10-33-11-9-31/h12,16H,2-11H2,1H3,(H2,23,24,25)
InChIKeyQAKQMJOKANBKNR-UHFFFAOYSA-N
MW463.49 g/mol
LogP1.13
Rot. Bonds6

About 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

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 (PubChem CID 174352368) has the molecular formula C20H27F2N9O2 and a molecular weight of 463.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID174352368
Molecular FormulaC20H27F2N9O2
Molecular Weight463.49 g/mol
Exact Mass463.23
IUPAC Name1-[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
SMILESCCCC(=O)N1CCN(c2nc(-c3cnc(N)nc3C(F)F)nc(N3CCOCC3)n2)CC1
InChIInChI=1S/C20H27F2N9O2/c1-2-3-14(32)29-4-6-30(7-5-29)19-26-17(13-12-24-18(23)25-15(13)16(21)22)27-20(28-19)31-8-10-33-11-9-31/h12,16H,2-11H2,1H3,(H2,23,24,25)
InChIKeyQAKQMJOKANBKNR-UHFFFAOYSA-N
XLogP1.13
TPSA126.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

N-[5-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentyl]-N-methylprop-2-enamide
CID 165402001
1-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]azetidin-1-yl]-7-methyloct-6-ene-1,5-dione
CID 171749370
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
4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbaldehyde;(E)-1-(4-methylpiperidin-1-yl)hept-5-ene-1,4-dione
CID 165402065
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
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-(oxan-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-4-(1-propanoylpiperidin-4-yl)butan-1-one
CID 171749384
N-[3-[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]hept-6-enyl]formamide
CID 165401978
4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholin-3-one
CID 121334484
4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbaldehyde;1-(4-methylpiperidin-1-yl)prop-2-en-1-one;N-propylformamide
CID 165401964
4-(difluoromethyl)-5-[4-(3-methylmorpholin-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine
CID 121334508

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(=O)N1CCN(c2nc(-c3cnc(N)nc3C(F)F)nc(N3CCOCC3)n2)CC1.
What is the InChIKey of 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?
The InChIKey is QAKQMJOKANBKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N9O2/c1-2-3-14(32)29-4-6-30(7-5-29)19-26-17(13-12-24-18(23)25-15(13)16(21)22)27-20(28-19)31-8-10-33-11-9-31/h12,16H,2-11H2,1H3,(H2,23,24,25).
What are the key properties of 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?
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 has a molecular weight of 463.49 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174352368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).