4-(6-amino-3-pyridinyl)-N-[3-[[4-[2-(butylamino)ethyl]-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine

C27H38N8 — CID 144936697

IUPAC4-(6-amino-3-pyridinyl)-N-[3-[[4-[2-(butylamino)ethyl]-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine
SMILESCCCCNCCN1CCN(Cc2cccc(Nc3nccc(-c4ccc(N)nc4)n3)c2)CC1C
InChIInChI=1S/C27H38N8/c1-3-4-11-29-13-14-35-16-15-34(19-21(35)2)20-22-6-5-7-24(17-22)32-27-30-12-10-25(33-27)23-8-9-26(28)31-18-23/h5-10,12,17-18,21,29H,3-4,11,13-16,19-20H2,1-2H3,(H2,28,31)(H,30,32,33)
InChIKeyCYPFQBKQRSACGE-UHFFFAOYSA-N
MW474.66 g/mol
LogP3.76
Rot. Bonds11

About 4-(6-amino-3-pyridinyl)-N-[3-[[4-[2-(butylamino)ethyl]-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine

4-(6-amino-3-pyridinyl)-N-[3-[[4-[2-(butylamino)ethyl]-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine (PubChem CID 144936697) has the molecular formula C27H38N8 and a molecular weight of 474.66 g/mol. Its IUPAC name is 4-(6-amino-3-pyridinyl)-N-[3-[[4-[2-(butylamino)ethyl]-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(6-amino-3-pyridinyl)-N-[3-[[4-[2-(butylamino)ethyl]-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine
PubChem CID144936697
Molecular FormulaC27H38N8
Molecular Weight474.66 g/mol
Exact Mass474.32
IUPAC Name4-(6-amino-3-pyridinyl)-N-[3-[[4-[2-(butylamino)ethyl]-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine
SMILESCCCCNCCN1CCN(Cc2cccc(Nc3nccc(-c4ccc(N)nc4)n3)c2)CC1C
InChIInChI=1S/C27H38N8/c1-3-4-11-29-13-14-35-16-15-34(19-21(35)2)20-22-6-5-7-24(17-22)32-27-30-12-10-25(33-27)23-8-9-26(28)31-18-23/h5-10,12,17-18,21,29H,3-4,11,13-16,19-20H2,1-2H3,(H2,28,31)(H,30,32,33)
InChIKeyCYPFQBKQRSACGE-UHFFFAOYSA-N
XLogP3.76
TPSA95.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.66
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(6-amino-3-pyridinyl)-N-[3-[[4-[2-(butylamino)ethyl]-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine with MolForge

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Related Compounds

4-(6-amino-3-pyridinyl)-N-[3-[(3-ethylpyrrolidin-1-yl)methyl]phenyl]pyrimidin-2-amine
CID 135208279
2-[4-[[3-[[4-[6-(3-aminopropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-2-carbamoylpiperazin-1-yl]acetic acid
CID 118428077
2-[4-[[3-[[4-[6-(3-aminopropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-3-(trifluoromethyl)piperazin-1-yl]acetic acid;ethane
CID 144936689
N-[5-[2-[3-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]-N'-propan-2-ylethane-1,2-diamine
CID 134238434
N-[4-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
CID 46882470
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
5-[(4-ethyl-3-methylpiperazin-1-yl)methyl]pyridin-2-amine
CID 63633712
tert-butyl 2-[4-[[3-[[4-[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate
CID 118427923
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
ethyl 4-[2-oxo-2-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]ethyl]piperazine-1-carboxylate
CID 11503566
N-[3-[(dimethylamino)methyl]phenyl]-4-(1-ethylpyrazol-4-yl)pyrimidin-2-amine
CID 154461521

Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-3-pyridinyl)-N-[3-[[4-[2-(butylamino)ethyl]-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(6-amino-3-pyridinyl)-N-[3-[[4-[2-(butylamino)ethyl]-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine (CID 144936697) is 4-(6-amino-3-pyridinyl)-N-[3-[[4-[2-(butylamino)ethyl]-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(6-amino-3-pyridinyl)-N-[3-[[4-[2-(butylamino)ethyl]-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(6-amino-3-pyridinyl)-N-[3-[[4-[2-(butylamino)ethyl]-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine is CCCCNCCN1CCN(Cc2cccc(Nc3nccc(-c4ccc(N)nc4)n3)c2)CC1C.
What is the InChIKey of 4-(6-amino-3-pyridinyl)-N-[3-[[4-[2-(butylamino)ethyl]-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine?
The InChIKey is CYPFQBKQRSACGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N8/c1-3-4-11-29-13-14-35-16-15-34(19-21(35)2)20-22-6-5-7-24(17-22)32-27-30-12-10-25(33-27)23-8-9-26(28)31-18-23/h5-10,12,17-18,21,29H,3-4,11,13-16,19-20H2,1-2H3,(H2,28,31)(H,30,32,33).
What are the key properties of 4-(6-amino-3-pyridinyl)-N-[3-[[4-[2-(butylamino)ethyl]-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine?
4-(6-amino-3-pyridinyl)-N-[3-[[4-[2-(butylamino)ethyl]-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine has a molecular weight of 474.66 g/mol, XLogP of 3.76, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-3-pyridinyl)-N-[3-[[4-[2-(butylamino)ethyl]-3-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 144936697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).