(Z)-2-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile

C32H41F2N11O4 — CID 165401930

IUPAC(Z)-2-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
SMILESC[C@H]1COCCN1c1nc(-c2cnc(N)nc2C(F)F)nc(N2CCN(C(=O)COCC3CCN(C(=O)/C(C#N)=C\C4CC4)CC3)CC2)n1
InChIInChI=1S/C32H41F2N11O4/c1-20-17-48-13-12-45(20)32-40-28(24-16-37-30(36)38-26(24)27(33)34)39-31(41-32)44-10-8-42(9-11-44)25(46)19-49-18-22-4-6-43(7-5-22)29(47)23(15-35)14-21-2-3-21/h14,16,20-22,27H,2-13,17-19H2,1H3,(H2,36,37,38)/b23-14-/t20-/m0/s1
InChIKeyDBKZJXWFFARBOY-FVHJOOJJSA-N
MW681.75 g/mol
LogP1.84
Rot. Bonds10

About (Z)-2-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile

(Z)-2-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile (PubChem CID 165401930) has the molecular formula C32H41F2N11O4 and a molecular weight of 681.75 g/mol. Its IUPAC name is (Z)-2-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
PubChem CID165401930
Molecular FormulaC32H41F2N11O4
Molecular Weight681.75 g/mol
Exact Mass681.33
IUPAC Name(Z)-2-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
SMILESC[C@H]1COCCN1c1nc(-c2cnc(N)nc2C(F)F)nc(N2CCN(C(=O)COCC3CCN(C(=O)/C(C#N)=C\C4CC4)CC3)CC2)n1
InChIInChI=1S/C32H41F2N11O4/c1-20-17-48-13-12-45(20)32-40-28(24-16-37-30(36)38-26(24)27(33)34)39-31(41-32)44-10-8-42(9-11-44)25(46)19-49-18-22-4-6-43(7-5-22)29(47)23(15-35)14-21-2-3-21/h14,16,20-22,27H,2-13,17-19H2,1H3,(H2,36,37,38)/b23-14-/t20-/m0/s1
InChIKeyDBKZJXWFFARBOY-FVHJOOJJSA-N
XLogP1.84
TPSA179.82 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.75
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (Z)-2-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile?
The IUPAC name of (Z)-2-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile (CID 165401930) is (Z)-2-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile is C[C@H]1COCCN1c1nc(-c2cnc(N)nc2C(F)F)nc(N2CCN(C(=O)COCC3CCN(C(=O)/C(C#N)=C\C4CC4)CC3)CC2)n1.
What is the InChIKey of (Z)-2-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile?
The InChIKey is DBKZJXWFFARBOY-FVHJOOJJSA-N. The full InChI is InChI=1S/C32H41F2N11O4/c1-20-17-48-13-12-45(20)32-40-28(24-16-37-30(36)38-26(24)27(33)34)39-31(41-32)44-10-8-42(9-11-44)25(46)19-49-18-22-4-6-43(7-5-22)29(47)23(15-35)14-21-2-3-21/h14,16,20-22,27H,2-13,17-19H2,1H3,(H2,36,37,38)/b23-14-/t20-/m0/s1.
What are the key properties of (Z)-2-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile?
(Z)-2-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile has a molecular weight of 681.75 g/mol, XLogP of 1.84, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile is sourced from PubChem (CID 165401930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).