N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide

C26H27Cl2N7O2 — CID 162648445

IUPACN-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide
SMILESC=C(Cl)C(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)c(C)c3)ncc2Cl)c1
InChIInChI=1S/C26H27Cl2N7O2/c1-16-13-21(7-8-23(16)35-11-9-34(10-12-35)18(3)36)32-26-29-15-22(28)24(33-26)30-19-5-4-6-20(14-19)31-25(37)17(2)27/h4-8,13-15H,2,9-12H2,1,3H3,(H,31,37)(H2,29,30,32,33)
InChIKeyWXSKYCJZVRQQPF-UHFFFAOYSA-N
MW540.46 g/mol
LogP5.29
Rot. Bonds7

About N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide

N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide (PubChem CID 162648445) has the molecular formula C26H27Cl2N7O2 and a molecular weight of 540.46 g/mol. Its IUPAC name is N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide
PubChem CID162648445
Molecular FormulaC26H27Cl2N7O2
Molecular Weight540.46 g/mol
Exact Mass539.16
IUPAC NameN-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide
SMILESC=C(Cl)C(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)c(C)c3)ncc2Cl)c1
InChIInChI=1S/C26H27Cl2N7O2/c1-16-13-21(7-8-23(16)35-11-9-34(10-12-35)18(3)36)32-26-29-15-22(28)24(33-26)30-19-5-4-6-20(14-19)31-25(37)17(2)27/h4-8,13-15H,2,9-12H2,1,3H3,(H,31,37)(H2,29,30,32,33)
InChIKeyWXSKYCJZVRQQPF-UHFFFAOYSA-N
XLogP5.29
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.46
LogP ≤ 55.29
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-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide?
The IUPAC name of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide (CID 162648445) is N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide.
What is the SMILES notation for N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide?
The canonical SMILES for N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide is C=C(Cl)C(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)c(C)c3)ncc2Cl)c1.
What is the InChIKey of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide?
The InChIKey is WXSKYCJZVRQQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N7O2/c1-16-13-21(7-8-23(16)35-11-9-34(10-12-35)18(3)36)32-26-29-15-22(28)24(33-26)30-19-5-4-6-20(14-19)31-25(37)17(2)27/h4-8,13-15H,2,9-12H2,1,3H3,(H,31,37)(H2,29,30,32,33).
What are the key properties of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide?
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide has a molecular weight of 540.46 g/mol, XLogP of 5.29, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide is sourced from PubChem (CID 162648445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).