2-[2-[[5-chloro-2-[4-(4-fluoropiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C25H26ClFN6O2 — CID 87056077

IUPAC2-[2-[[5-chloro-2-[4-(4-fluoropiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=C(C(N)=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(F)CC3)cc2OC)ncc1Cl
InChIInChI=1S/C25H26ClFN6O2/c1-15(23(28)34)18-5-3-4-6-20(18)30-24-19(26)14-29-25(32-24)31-21-8-7-17(13-22(21)35-2)33-11-9-16(27)10-12-33/h3-8,13-14,16H,1,9-12H2,2H3,(H2,28,34)(H2,29,30,31,32)
InChIKeyPAAKHQWOTAMVCC-UHFFFAOYSA-N
MW496.97 g/mol
LogP5.06
Rot. Bonds8

About 2-[2-[[5-chloro-2-[4-(4-fluoropiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

2-[2-[[5-chloro-2-[4-(4-fluoropiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 87056077) has the molecular formula C25H26ClFN6O2 and a molecular weight of 496.97 g/mol. Its IUPAC name is 2-[2-[[5-chloro-2-[4-(4-fluoropiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-[2-[[5-chloro-2-[4-(4-fluoropiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID87056077
Molecular FormulaC25H26ClFN6O2
Molecular Weight496.97 g/mol
Exact Mass496.18
IUPAC Name2-[2-[[5-chloro-2-[4-(4-fluoropiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=C(C(N)=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(F)CC3)cc2OC)ncc1Cl
InChIInChI=1S/C25H26ClFN6O2/c1-15(23(28)34)18-5-3-4-6-20(18)30-24-19(26)14-29-25(32-24)31-21-8-7-17(13-22(21)35-2)33-11-9-16(27)10-12-33/h3-8,13-14,16H,1,9-12H2,2H3,(H2,28,34)(H2,29,30,31,32)
InChIKeyPAAKHQWOTAMVCC-UHFFFAOYSA-N
XLogP5.06
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.97
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-[2-[[5-chloro-2-[4-(4-fluoropiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of 2-[2-[[5-chloro-2-[4-(4-fluoropiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 87056077) is 2-[2-[[5-chloro-2-[4-(4-fluoropiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for 2-[2-[[5-chloro-2-[4-(4-fluoropiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for 2-[2-[[5-chloro-2-[4-(4-fluoropiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=C(C(N)=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(F)CC3)cc2OC)ncc1Cl.
What is the InChIKey of 2-[2-[[5-chloro-2-[4-(4-fluoropiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is PAAKHQWOTAMVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6O2/c1-15(23(28)34)18-5-3-4-6-20(18)30-24-19(26)14-29-25(32-24)31-21-8-7-17(13-22(21)35-2)33-11-9-16(27)10-12-33/h3-8,13-14,16H,1,9-12H2,2H3,(H2,28,34)(H2,29,30,31,32).
What are the key properties of 2-[2-[[5-chloro-2-[4-(4-fluoropiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
2-[2-[[5-chloro-2-[4-(4-fluoropiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 496.97 g/mol, XLogP of 5.06, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-chloro-2-[4-(4-fluoropiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 87056077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).