N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-[6-(3-piperidin-1-ylpropyl)-3-pyridinyl]pyrimidin-2-amine

C29H39N7 — CID 147892582

IUPACN-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-[6-(3-piperidin-1-ylpropyl)-3-pyridinyl]pyrimidin-2-amine
SMILESCc1cc(Nc2nccc(-c3ccc(CCCN4CCCCC4)nc3)n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C29H39N7/c1-23-21-26(10-11-28(23)36-19-17-34(2)18-20-36)32-29-30-13-12-27(33-29)24-8-9-25(31-22-24)7-6-16-35-14-4-3-5-15-35/h8-13,21-22H,3-7,14-20H2,1-2H3,(H,30,32,33)
InChIKeyICORNKGPPPUNNU-UHFFFAOYSA-N
MW485.68 g/mol
LogP4.76
Rot. Bonds8

About N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-[6-(3-piperidin-1-ylpropyl)-3-pyridinyl]pyrimidin-2-amine

N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-[6-(3-piperidin-1-ylpropyl)-3-pyridinyl]pyrimidin-2-amine (PubChem CID 147892582) has the molecular formula C29H39N7 and a molecular weight of 485.68 g/mol. Its IUPAC name is N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-[6-(3-piperidin-1-ylpropyl)-3-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-[6-(3-piperidin-1-ylpropyl)-3-pyridinyl]pyrimidin-2-amine
PubChem CID147892582
Molecular FormulaC29H39N7
Molecular Weight485.68 g/mol
Exact Mass485.33
IUPAC NameN-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-[6-(3-piperidin-1-ylpropyl)-3-pyridinyl]pyrimidin-2-amine
SMILESCc1cc(Nc2nccc(-c3ccc(CCCN4CCCCC4)nc3)n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C29H39N7/c1-23-21-26(10-11-28(23)36-19-17-34(2)18-20-36)32-29-30-13-12-27(33-29)24-8-9-25(31-22-24)7-6-16-35-14-4-3-5-15-35/h8-13,21-22H,3-7,14-20H2,1-2H3,(H,30,32,33)
InChIKeyICORNKGPPPUNNU-UHFFFAOYSA-N
XLogP4.76
TPSA60.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.68
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 91394496
4-(4-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 164836748
1-cyclohexyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 143260391
1-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]-2-pyridinyl]piperidine-3-carboxamide
CID 68987479
N-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]-2-pyridinyl]acetamide
CID 68989580
N-methyl-5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]pyridine-2-carboxamide
CID 68983580
8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 137436787
(2R)-1-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69022773
N-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]pyrimidin-2-yl]cyclopropanecarboxamide
CID 68986806
7-cyclobutyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
CID 44526804
4-[2-[4-(2-aminoethyl)piperazin-1-yl]-4-pyridinyl]-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine
CID 656967
tert-butyl N-[3-[4-[2-[3-(hydroxymethyl)-4-piperidin-1-ylanilino]pyrimidin-4-yl]phenyl]propyl]carbamate
CID 70252709

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-[6-(3-piperidin-1-ylpropyl)-3-pyridinyl]pyrimidin-2-amine?
The IUPAC name of N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-[6-(3-piperidin-1-ylpropyl)-3-pyridinyl]pyrimidin-2-amine (CID 147892582) is N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-[6-(3-piperidin-1-ylpropyl)-3-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-[6-(3-piperidin-1-ylpropyl)-3-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-[6-(3-piperidin-1-ylpropyl)-3-pyridinyl]pyrimidin-2-amine is Cc1cc(Nc2nccc(-c3ccc(CCCN4CCCCC4)nc3)n2)ccc1N1CCN(C)CC1.
What is the InChIKey of N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-[6-(3-piperidin-1-ylpropyl)-3-pyridinyl]pyrimidin-2-amine?
The InChIKey is ICORNKGPPPUNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7/c1-23-21-26(10-11-28(23)36-19-17-34(2)18-20-36)32-29-30-13-12-27(33-29)24-8-9-25(31-22-24)7-6-16-35-14-4-3-5-15-35/h8-13,21-22H,3-7,14-20H2,1-2H3,(H,30,32,33).
What are the key properties of N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-[6-(3-piperidin-1-ylpropyl)-3-pyridinyl]pyrimidin-2-amine?
N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-[6-(3-piperidin-1-ylpropyl)-3-pyridinyl]pyrimidin-2-amine has a molecular weight of 485.68 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-[6-(3-piperidin-1-ylpropyl)-3-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 147892582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).