N-[3-[[2-[[2-[4-[dimethylamino(hydroxy)methyl]piperazin-1-yl]-4-methoxypyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C26H31F3N10O3 — CID 135267941

IUPACN-[3-[[2-[[2-[4-[dimethylamino(hydroxy)methyl]piperazin-1-yl]-4-methoxypyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3cnc(N4CCN(C(O)N(C)C)CC4)nc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C26H31F3N10O3/c1-5-20(40)32-16-7-6-8-17(13-16)33-21-18(26(27,28)29)14-30-23(35-21)34-19-15-31-24(36-22(19)42-4)38-9-11-39(12-10-38)25(41)37(2)3/h5-8,13-15,25,41H,1,9-12H2,2-4H3,(H,32,40)(H2,30,33,34,35)
InChIKeyDUZYEYPVKQPFKZ-UHFFFAOYSA-N
MW588.60 g/mol
LogP2.87
Rot. Bonds10

About N-[3-[[2-[[2-[4-[dimethylamino(hydroxy)methyl]piperazin-1-yl]-4-methoxypyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[[2-[4-[dimethylamino(hydroxy)methyl]piperazin-1-yl]-4-methoxypyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 135267941) has the molecular formula C26H31F3N10O3 and a molecular weight of 588.60 g/mol. Its IUPAC name is N-[3-[[2-[[2-[4-[dimethylamino(hydroxy)methyl]piperazin-1-yl]-4-methoxypyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[[2-[4-[dimethylamino(hydroxy)methyl]piperazin-1-yl]-4-methoxypyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID135267941
Molecular FormulaC26H31F3N10O3
Molecular Weight588.60 g/mol
Exact Mass588.25
IUPAC NameN-[3-[[2-[[2-[4-[dimethylamino(hydroxy)methyl]piperazin-1-yl]-4-methoxypyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3cnc(N4CCN(C(O)N(C)C)CC4)nc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C26H31F3N10O3/c1-5-20(40)32-16-7-6-8-17(13-16)33-21-18(26(27,28)29)14-30-23(35-21)34-19-15-31-24(36-22(19)42-4)38-9-11-39(12-10-38)25(41)37(2)3/h5-8,13-15,25,41H,1,9-12H2,2-4H3,(H,32,40)(H2,30,33,34,35)
InChIKeyDUZYEYPVKQPFKZ-UHFFFAOYSA-N
XLogP2.87
TPSA143.90 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.60
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[[2-[4-[dimethylamino(hydroxy)methyl]piperazin-1-yl]-4-methoxypyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[[2-[4-[dimethylamino(hydroxy)methyl]piperazin-1-yl]-4-methoxypyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 135267941) is N-[3-[[2-[[2-[4-[dimethylamino(hydroxy)methyl]piperazin-1-yl]-4-methoxypyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[[2-[4-[dimethylamino(hydroxy)methyl]piperazin-1-yl]-4-methoxypyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[[2-[4-[dimethylamino(hydroxy)methyl]piperazin-1-yl]-4-methoxypyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3cnc(N4CCN(C(O)N(C)C)CC4)nc3OC)ncc2C(F)(F)F)c1.
What is the InChIKey of N-[3-[[2-[[2-[4-[dimethylamino(hydroxy)methyl]piperazin-1-yl]-4-methoxypyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is DUZYEYPVKQPFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N10O3/c1-5-20(40)32-16-7-6-8-17(13-16)33-21-18(26(27,28)29)14-30-23(35-21)34-19-15-31-24(36-22(19)42-4)38-9-11-39(12-10-38)25(41)37(2)3/h5-8,13-15,25,41H,1,9-12H2,2-4H3,(H,32,40)(H2,30,33,34,35).
What are the key properties of N-[3-[[2-[[2-[4-[dimethylamino(hydroxy)methyl]piperazin-1-yl]-4-methoxypyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[[2-[4-[dimethylamino(hydroxy)methyl]piperazin-1-yl]-4-methoxypyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 588.60 g/mol, XLogP of 2.87, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[[2-[4-[dimethylamino(hydroxy)methyl]piperazin-1-yl]-4-methoxypyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 135267941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).