N-methyl-N-[3-[methyl-[5-[2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]-2-pyridinyl]amino]propyl]acetamide

C26H34N8O — CID 118427708

IUPACN-methyl-N-[3-[methyl-[5-[2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]-2-pyridinyl]amino]propyl]acetamide
SMILESCC(=O)N(C)CCCN(C)c1ccc(-c2ccnc(Nc3cccc(N4CCNCC4)c3)n2)cn1
InChIInChI=1S/C26H34N8O/c1-20(35)32(2)14-5-15-33(3)25-9-8-21(19-29-25)24-10-11-28-26(31-24)30-22-6-4-7-23(18-22)34-16-12-27-13-17-34/h4,6-11,18-19,27H,5,12-17H2,1-3H3,(H,28,30,31)
InChIKeyAKNRZYFJVFCQIY-UHFFFAOYSA-N
MW474.61 g/mol
LogP3.00
Rot. Bonds9

About N-methyl-N-[3-[methyl-[5-[2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]-2-pyridinyl]amino]propyl]acetamide

N-methyl-N-[3-[methyl-[5-[2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]-2-pyridinyl]amino]propyl]acetamide (PubChem CID 118427708) has the molecular formula C26H34N8O and a molecular weight of 474.61 g/mol. Its IUPAC name is N-methyl-N-[3-[methyl-[5-[2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]-2-pyridinyl]amino]propyl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[3-[methyl-[5-[2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]-2-pyridinyl]amino]propyl]acetamide
PubChem CID118427708
Molecular FormulaC26H34N8O
Molecular Weight474.61 g/mol
Exact Mass474.29
IUPAC NameN-methyl-N-[3-[methyl-[5-[2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]-2-pyridinyl]amino]propyl]acetamide
SMILESCC(=O)N(C)CCCN(C)c1ccc(-c2ccnc(Nc3cccc(N4CCNCC4)c3)n2)cn1
InChIInChI=1S/C26H34N8O/c1-20(35)32(2)14-5-15-33(3)25-9-8-21(19-29-25)24-10-11-28-26(31-24)30-22-6-4-7-23(18-22)34-16-12-27-13-17-34/h4,6-11,18-19,27H,5,12-17H2,1-3H3,(H,28,30,31)
InChIKeyAKNRZYFJVFCQIY-UHFFFAOYSA-N
XLogP3.00
TPSA89.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[[3-[[4-[6-[methyl-[4-(methylamino)butyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetic acid
CID 126497735
methyl 1-[[3-[[4-[6-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-2-carboxylate
CID 118427851
tert-butyl 4-[[3-[[4-[6-[3-[(2-methoxy-2-oxoethyl)-methylamino]propyl-methylamino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate
CID 118427978
tert-butyl 2-[4-[[5-[[4-[6-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]acetate
CID 118427900
3-chloroaniline;N-(3-chlorophenyl)-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine
CID 70342501
[5-[[4-[6-[methyl-[3-(methylamino)propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]-3-pyridinyl]methanol
CID 118428057
N-(3,5-dimethylphenyl)-4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine
CID 18545620
4-(1-ethyl-7-methylpyrrolo[3,2-b]pyridin-3-yl)-N-(3-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 46194952
N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperidine-4-carboxamide
CID 69102663
4-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 170790895
4-[[4-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenol
CID 18545602
4-(5-chloro-7-methyl-1-propylpyrrolo[3,2-b]pyridin-3-yl)-N-(3-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 66551695

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-[methyl-[5-[2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]-2-pyridinyl]amino]propyl]acetamide?
The IUPAC name of N-methyl-N-[3-[methyl-[5-[2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]-2-pyridinyl]amino]propyl]acetamide (CID 118427708) is N-methyl-N-[3-[methyl-[5-[2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]-2-pyridinyl]amino]propyl]acetamide.
What is the SMILES notation for N-methyl-N-[3-[methyl-[5-[2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]-2-pyridinyl]amino]propyl]acetamide?
The canonical SMILES for N-methyl-N-[3-[methyl-[5-[2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]-2-pyridinyl]amino]propyl]acetamide is CC(=O)N(C)CCCN(C)c1ccc(-c2ccnc(Nc3cccc(N4CCNCC4)c3)n2)cn1.
What is the InChIKey of N-methyl-N-[3-[methyl-[5-[2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]-2-pyridinyl]amino]propyl]acetamide?
The InChIKey is AKNRZYFJVFCQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O/c1-20(35)32(2)14-5-15-33(3)25-9-8-21(19-29-25)24-10-11-28-26(31-24)30-22-6-4-7-23(18-22)34-16-12-27-13-17-34/h4,6-11,18-19,27H,5,12-17H2,1-3H3,(H,28,30,31).
What are the key properties of N-methyl-N-[3-[methyl-[5-[2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]-2-pyridinyl]amino]propyl]acetamide?
N-methyl-N-[3-[methyl-[5-[2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]-2-pyridinyl]amino]propyl]acetamide has a molecular weight of 474.61 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-[methyl-[5-[2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]-2-pyridinyl]amino]propyl]acetamide is sourced from PubChem (CID 118427708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).