N-[3-[[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

C25H27ClFN7O — CID 118475667

IUPACN-[3-[[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)ncc2Cl)c1
InChIInChI=1S/C25H27ClFN7O/c1-3-23(35)30-18-6-4-5-17(13-18)15-28-24-20(26)16-29-25(32-24)31-19-7-8-22(21(27)14-19)34-11-9-33(2)10-12-34/h3-8,13-14,16H,1,9-12,15H2,2H3,(H,30,35)(H2,28,29,31,32)
InChIKeyQCQKHAHVDYWUNQ-UHFFFAOYSA-N
MW495.99 g/mol
LogP4.50
Rot. Bonds8

About N-[3-[[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

N-[3-[[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 118475667) has the molecular formula C25H27ClFN7O and a molecular weight of 495.99 g/mol. Its IUPAC name is N-[3-[[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
PubChem CID118475667
Molecular FormulaC25H27ClFN7O
Molecular Weight495.99 g/mol
Exact Mass495.19
IUPAC NameN-[3-[[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)ncc2Cl)c1
InChIInChI=1S/C25H27ClFN7O/c1-3-23(35)30-18-6-4-5-17(13-18)15-28-24-20(26)16-29-25(32-24)31-19-7-8-22(21(27)14-19)34-11-9-33(2)10-12-34/h3-8,13-14,16H,1,9-12,15H2,2H3,(H,30,35)(H2,28,29,31,32)
InChIKeyQCQKHAHVDYWUNQ-UHFFFAOYSA-N
XLogP4.50
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-[[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 118475667) is N-[3-[[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)ncc2Cl)c1.
What is the InChIKey of N-[3-[[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The InChIKey is QCQKHAHVDYWUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN7O/c1-3-23(35)30-18-6-4-5-17(13-18)15-28-24-20(26)16-29-25(32-24)31-19-7-8-22(21(27)14-19)34-11-9-33(2)10-12-34/h3-8,13-14,16H,1,9-12,15H2,2H3,(H,30,35)(H2,28,29,31,32).
What are the key properties of N-[3-[[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
N-[3-[[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 495.99 g/mol, XLogP of 4.50, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118475667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).