N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-piperazin-1-ylbut-2-enamide

C25H29N7O — CID 77229554

IUPACN-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-piperazin-1-ylbut-2-enamide
SMILESCC=C(C(=O)Nc1cccc(Nc2cc(Nc3cccc(C)c3)ncn2)c1)N1CCNCC1
InChIInChI=1S/C25H29N7O/c1-3-22(32-12-10-26-11-13-32)25(33)31-21-9-5-8-20(15-21)30-24-16-23(27-17-28-24)29-19-7-4-6-18(2)14-19/h3-9,14-17,26H,10-13H2,1-2H3,(H,31,33)(H2,27,28,29,30)
InChIKeyVAFOVZAJZSNHBC-UHFFFAOYSA-N
MW443.56 g/mol
LogP4.02
Rot. Bonds7

About N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-piperazin-1-ylbut-2-enamide

N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-piperazin-1-ylbut-2-enamide (PubChem CID 77229554) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-piperazin-1-ylbut-2-enamide.

Molecular Properties

Compound NameN-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-piperazin-1-ylbut-2-enamide
PubChem CID77229554
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC NameN-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-piperazin-1-ylbut-2-enamide
SMILESCC=C(C(=O)Nc1cccc(Nc2cc(Nc3cccc(C)c3)ncn2)c1)N1CCNCC1
InChIInChI=1S/C25H29N7O/c1-3-22(32-12-10-26-11-13-32)25(33)31-21-9-5-8-20(15-21)30-24-16-23(27-17-28-24)29-19-7-4-6-18(2)14-19/h3-9,14-17,26H,10-13H2,1-2H3,(H,31,33)(H2,27,28,29,30)
InChIKeyVAFOVZAJZSNHBC-UHFFFAOYSA-N
XLogP4.02
TPSA94.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 54.02
H-Bond Donors ≤ 54
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 N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-piperazin-1-ylbut-2-enamide?
The IUPAC name of N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-piperazin-1-ylbut-2-enamide (CID 77229554) is N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-piperazin-1-ylbut-2-enamide.
What is the SMILES notation for N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-piperazin-1-ylbut-2-enamide?
The canonical SMILES for N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-piperazin-1-ylbut-2-enamide is CC=C(C(=O)Nc1cccc(Nc2cc(Nc3cccc(C)c3)ncn2)c1)N1CCNCC1.
What is the InChIKey of N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-piperazin-1-ylbut-2-enamide?
The InChIKey is VAFOVZAJZSNHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O/c1-3-22(32-12-10-26-11-13-32)25(33)31-21-9-5-8-20(15-21)30-24-16-23(27-17-28-24)29-19-7-4-6-18(2)14-19/h3-9,14-17,26H,10-13H2,1-2H3,(H,31,33)(H2,27,28,29,30).
What are the key properties of N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-piperazin-1-ylbut-2-enamide?
N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-piperazin-1-ylbut-2-enamide has a molecular weight of 443.56 g/mol, XLogP of 4.02, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-piperazin-1-ylbut-2-enamide is sourced from PubChem (CID 77229554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).