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

C30H45F2N11O4 — CID 165401964

IUPAC4-[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
SMILESC=CC(=O)N1CCC(C)CC1.CCCNC=O.Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCN(C=O)CC3)n2)c(C(F)F)n1
InChIInChI=1S/C17H21F2N9O2.C9H15NO.C4H9NO/c18-13(19)12-11(9-21-15(20)22-12)14-23-16(27-3-1-26(10-29)2-4-27)25-17(24-14)28-5-7-30-8-6-28;1-3-9(11)10-6-4-8(2)5-7-10;1-2-3-5-4-6/h9-10,13H,1-8H2,(H2,20,21,22);3,8H,1,4-7H2,2H3;4H,2-3H2,1H3,(H,5,6)
InChIKeyKUBVWIOEUHZCBU-UHFFFAOYSA-N
MW661.76 g/mol
LogP1.54
Rot. Bonds9

About 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

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 (PubChem CID 165401964) has the molecular formula C30H45F2N11O4 and a molecular weight of 661.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID165401964
Molecular FormulaC30H45F2N11O4
Molecular Weight661.76 g/mol
Exact Mass661.36
IUPAC Name4-[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
SMILESC=CC(=O)N1CCC(C)CC1.CCCNC=O.Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCN(C=O)CC3)n2)c(C(F)F)n1
InChIInChI=1S/C17H21F2N9O2.C9H15NO.C4H9NO/c18-13(19)12-11(9-21-15(20)22-12)14-23-16(27-3-1-26(10-29)2-4-27)25-17(24-14)28-5-7-30-8-6-28;1-3-9(11)10-6-4-8(2)5-7-10;1-2-3-5-4-6/h9-10,13H,1-8H2,(H2,20,21,22);3,8H,1,4-7H2,2H3;4H,2-3H2,1H3,(H,5,6)
InChIKeyKUBVWIOEUHZCBU-UHFFFAOYSA-N
XLogP1.54
TPSA175.90 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.76
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 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
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]butan-1-one
CID 174352368
N-[4-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-(2-formamidoethyl)amino]butyl]-N-methyl-1-prop-2-enoylazetidine-3-carboxamide
CID 165402140
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
N-[2-[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]-1-prop-2-enoylpiperidine-4-carboxamide
CID 171749352
(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
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
N-[(E)-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]-8-(3-fluoropyrrolidin-1-yl)oct-6-enyl]formamide
CID 165402074
1-[(3R)-3-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-hydroxypropyl]piperidin-1-yl]prop-2-en-1-one
CID 175520036
tert-butyl 4-(2-oxoethoxymethyl)piperidine-1-carboxylate;4-(difluoromethyl)-5-[4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine
CID 165401953
N-[2-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-[(E)-5-oxooct-6-enyl]amino]ethyl]formamide
CID 165402007

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CCC(C)CC1.CCCNC=O.Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCN(C=O)CC3)n2)c(C(F)F)n1.
What is the InChIKey of 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?
The InChIKey is KUBVWIOEUHZCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N9O2.C9H15NO.C4H9NO/c18-13(19)12-11(9-21-15(20)22-12)14-23-16(27-3-1-26(10-29)2-4-27)25-17(24-14)28-5-7-30-8-6-28;1-3-9(11)10-6-4-8(2)5-7-10;1-2-3-5-4-6/h9-10,13H,1-8H2,(H2,20,21,22);3,8H,1,4-7H2,2H3;4H,2-3H2,1H3,(H,5,6).
What are the key properties of 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?
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 has a molecular weight of 661.76 g/mol, XLogP of 1.54, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165401964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).