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

C25H28ClN7O — CID 118475648

IUPACN-[3-[[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)c1
InChIInChI=1S/C25H28ClN7O/c1-3-23(34)29-20-6-4-5-18(15-20)16-27-24-22(26)17-28-25(31-24)30-19-7-9-21(10-8-19)33-13-11-32(2)12-14-33/h3-10,15,17H,1,11-14,16H2,2H3,(H,29,34)(H2,27,28,30,31)
InChIKeyRJFWYZAOOLPYRP-UHFFFAOYSA-N
MW478.00 g/mol
LogP4.36
Rot. Bonds8

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

N-[3-[[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 118475648) has the molecular formula C25H28ClN7O and a molecular weight of 478.00 g/mol. Its IUPAC name is N-[3-[[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
PubChem CID118475648
Molecular FormulaC25H28ClN7O
Molecular Weight478.00 g/mol
Exact Mass477.20
IUPAC NameN-[3-[[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)c1
InChIInChI=1S/C25H28ClN7O/c1-3-23(34)29-20-6-4-5-18(15-20)16-27-24-22(26)17-28-25(31-24)30-19-7-9-21(10-8-19)33-13-11-32(2)12-14-33/h3-10,15,17H,1,11-14,16H2,2H3,(H,29,34)(H2,27,28,30,31)
InChIKeyRJFWYZAOOLPYRP-UHFFFAOYSA-N
XLogP4.36
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.00
LogP ≤ 54.36
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-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 118475648) is N-[3-[[[5-chloro-2-[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-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[[5-chloro-2-[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)cc3)ncc2Cl)c1.
What is the InChIKey of N-[3-[[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The InChIKey is RJFWYZAOOLPYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7O/c1-3-23(34)29-20-6-4-5-18(15-20)16-27-24-22(26)17-28-25(31-24)30-19-7-9-21(10-8-19)33-13-11-32(2)12-14-33/h3-10,15,17H,1,11-14,16H2,2H3,(H,29,34)(H2,27,28,30,31).
What are the key properties of N-[3-[[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
N-[3-[[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 478.00 g/mol, XLogP of 4.36, 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-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118475648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).