1-[[[5-[2-[4-(3-acetamidopiperidin-1-yl)-2-amino-6-methylpyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]methyl]-N-[1-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]piperidine-4-carboxamide

C43H53N15O2 — CID 91501144

IUPAC1-[[[5-[2-[4-(3-acetamidopiperidin-1-yl)-2-amino-6-methylpyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]methyl]-N-[1-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]piperidine-4-carboxamide
SMILESCC(=O)NC1CCCN(c2nc(N)nc(C)c2C#Cc2ccc(NCN3CCC(C(=O)NC4CCN(c5nc(N)nc(C)c5C#Cc5ccc(N)nc5)CC4)CC3)nc2)C1
InChIInChI=1S/C43H53N15O2/c1-27-35(10-6-30-8-12-37(44)47-23-30)39(54-42(45)50-27)57-21-16-33(17-22-57)53-41(60)32-14-19-56(20-15-32)26-49-38-13-9-31(24-48-38)7-11-36-28(2)51-43(46)55-40(36)58-18-4-5-34(25-58)52-29(3)59/h8-9,12-13,23-24,32-34H,4-5,14-22,25-26H2,1-3H3,(H2,44,47)(H,48,49)(H,52,59)(H,53,60)(H2,45,50,54)(H2,46,51,55)
InChIKeyMNPMUEIGKFIYPA-UHFFFAOYSA-N
MW812.00 g/mol
LogP2.19
Rot. Bonds8

About 1-[[[5-[2-[4-(3-acetamidopiperidin-1-yl)-2-amino-6-methylpyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]methyl]-N-[1-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]piperidine-4-carboxamide

1-[[[5-[2-[4-(3-acetamidopiperidin-1-yl)-2-amino-6-methylpyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]methyl]-N-[1-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]piperidine-4-carboxamide (PubChem CID 91501144) has the molecular formula C43H53N15O2 and a molecular weight of 812.00 g/mol. Its IUPAC name is 1-[[[5-[2-[4-(3-acetamidopiperidin-1-yl)-2-amino-6-methylpyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]methyl]-N-[1-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[[5-[2-[4-(3-acetamidopiperidin-1-yl)-2-amino-6-methylpyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]methyl]-N-[1-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]piperidine-4-carboxamide
PubChem CID91501144
Molecular FormulaC43H53N15O2
Molecular Weight812.00 g/mol
Exact Mass811.45
IUPAC Name1-[[[5-[2-[4-(3-acetamidopiperidin-1-yl)-2-amino-6-methylpyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]methyl]-N-[1-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]piperidine-4-carboxamide
SMILESCC(=O)NC1CCCN(c2nc(N)nc(C)c2C#Cc2ccc(NCN3CCC(C(=O)NC4CCN(c5nc(N)nc(C)c5C#Cc5ccc(N)nc5)CC4)CC3)nc2)C1
InChIInChI=1S/C43H53N15O2/c1-27-35(10-6-30-8-12-37(44)47-23-30)39(54-42(45)50-27)57-21-16-33(17-22-57)53-41(60)32-14-19-56(20-15-32)26-49-38-13-9-31(24-48-38)7-11-36-28(2)51-43(46)55-40(36)58-18-4-5-34(25-58)52-29(3)59/h8-9,12-13,23-24,32-34H,4-5,14-22,25-26H2,1-3H3,(H2,44,47)(H,48,49)(H,52,59)(H,53,60)(H2,45,50,54)(H2,46,51,55)
InChIKeyMNPMUEIGKFIYPA-UHFFFAOYSA-N
XLogP2.19
TPSA235.35 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.00
LogP ≤ 52.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-[[[5-[2-[4-(3-acetamidopiperidin-1-yl)-2-amino-6-methylpyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]methyl]-N-[1-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]piperidine-4-carboxamide with MolForge

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Related Compounds

4-[6-[(4,4-Dimethylpiperidin-1-yl)methyl]pyridin-3-yl]-9-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
CID 156587341
1-[3-(2-Cyclohexylaminopyridin-4-yl)[2,6]naphthyridin-1-yl]piperidine-4-carboxylic Acid(2-Pyrrolidin-1-ylethyl)amide
CID 46900235
N-(2-(pyrrolidin-1-yl)ethyl)-1-(3-(2-(tetrahydro-2H-pyran-4-ylamino)pyridin-4-yl)-2,6-naphthyridin-1-yl)piperidine-4-carboxamide
CID 46901056
1-[3-(2-Cyclohexylaminopyridin-4-yl)[2,6]naphthyridin-1-yl]piperidine-4-carboxylic Acid Methylamide
CID 46900234
1-acetyl-N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidine-4-carboxamide
CID 66836906
N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidine-4-carboxamide
CID 67127837
N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]pyrimidine-5-carboxamide
CID 67127906
N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]-2-pyridin-3-ylacetamide
CID 67128018
1-[(3S)-3-[[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 141494019
N-[(3S)-1-[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide
CID 141494026
N-[(3S)-1-[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide
CID 141494027
N-[(3R)-1-[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide
CID 141494048

Frequently Asked Questions

What is the IUPAC name of 1-[[[5-[2-[4-(3-acetamidopiperidin-1-yl)-2-amino-6-methylpyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]methyl]-N-[1-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[[[5-[2-[4-(3-acetamidopiperidin-1-yl)-2-amino-6-methylpyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]methyl]-N-[1-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]piperidine-4-carboxamide (CID 91501144) is 1-[[[5-[2-[4-(3-acetamidopiperidin-1-yl)-2-amino-6-methylpyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]methyl]-N-[1-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[[5-[2-[4-(3-acetamidopiperidin-1-yl)-2-amino-6-methylpyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]methyl]-N-[1-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[[5-[2-[4-(3-acetamidopiperidin-1-yl)-2-amino-6-methylpyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]methyl]-N-[1-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]piperidine-4-carboxamide is CC(=O)NC1CCCN(c2nc(N)nc(C)c2C#Cc2ccc(NCN3CCC(C(=O)NC4CCN(c5nc(N)nc(C)c5C#Cc5ccc(N)nc5)CC4)CC3)nc2)C1.
What is the InChIKey of 1-[[[5-[2-[4-(3-acetamidopiperidin-1-yl)-2-amino-6-methylpyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]methyl]-N-[1-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]piperidine-4-carboxamide?
The InChIKey is MNPMUEIGKFIYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53N15O2/c1-27-35(10-6-30-8-12-37(44)47-23-30)39(54-42(45)50-27)57-21-16-33(17-22-57)53-41(60)32-14-19-56(20-15-32)26-49-38-13-9-31(24-48-38)7-11-36-28(2)51-43(46)55-40(36)58-18-4-5-34(25-58)52-29(3)59/h8-9,12-13,23-24,32-34H,4-5,14-22,25-26H2,1-3H3,(H2,44,47)(H,48,49)(H,52,59)(H,53,60)(H2,45,50,54)(H2,46,51,55).
What are the key properties of 1-[[[5-[2-[4-(3-acetamidopiperidin-1-yl)-2-amino-6-methylpyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]methyl]-N-[1-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]piperidine-4-carboxamide?
1-[[[5-[2-[4-(3-acetamidopiperidin-1-yl)-2-amino-6-methylpyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]methyl]-N-[1-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]piperidine-4-carboxamide has a molecular weight of 812.00 g/mol, XLogP of 2.19, 8 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[5-[2-[4-(3-acetamidopiperidin-1-yl)-2-amino-6-methylpyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]methyl]-N-[1-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 91501144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).