N-[3-[[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide

C27H31FN8O3 — CID 118352214

IUPACN-[3-[[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCN(CCF)CC4)cc3OC)n2)c1
InChIInChI=1S/C27H31FN8O3/c1-3-25(37)30-19-5-4-6-20(17-19)31-27(38)34-24-9-11-29-26(33-24)32-22-8-7-21(18-23(22)39-2)36-15-13-35(12-10-28)14-16-36/h3-9,11,17-18H,1,10,12-16H2,2H3,(H,30,37)(H3,29,31,32,33,34,38)
InChIKeyUKQCMWMFTKFWKH-UHFFFAOYSA-N
MW534.60 g/mol
LogP4.09
Rot. Bonds10

About N-[3-[[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide

N-[3-[[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide (PubChem CID 118352214) has the molecular formula C27H31FN8O3 and a molecular weight of 534.60 g/mol. Its IUPAC name is N-[3-[[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
PubChem CID118352214
Molecular FormulaC27H31FN8O3
Molecular Weight534.60 g/mol
Exact Mass534.25
IUPAC NameN-[3-[[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCN(CCF)CC4)cc3OC)n2)c1
InChIInChI=1S/C27H31FN8O3/c1-3-25(37)30-19-5-4-6-20(17-19)31-27(38)34-24-9-11-29-26(33-24)32-22-8-7-21(18-23(22)39-2)36-15-13-35(12-10-28)14-16-36/h3-9,11,17-18H,1,10,12-16H2,2H3,(H,30,37)(H3,29,31,32,33,34,38)
InChIKeyUKQCMWMFTKFWKH-UHFFFAOYSA-N
XLogP4.09
TPSA123.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.60
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide (CID 118352214) is N-[3-[[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCN(CCF)CC4)cc3OC)n2)c1.
What is the InChIKey of N-[3-[[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide?
The InChIKey is UKQCMWMFTKFWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN8O3/c1-3-25(37)30-19-5-4-6-20(17-19)31-27(38)34-24-9-11-29-26(33-24)32-22-8-7-21(18-23(22)39-2)36-15-13-35(12-10-28)14-16-36/h3-9,11,17-18H,1,10,12-16H2,2H3,(H,30,37)(H3,29,31,32,33,34,38).
What are the key properties of N-[3-[[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide?
N-[3-[[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide has a molecular weight of 534.60 g/mol, XLogP of 4.09, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide is sourced from PubChem (CID 118352214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).