4-[4-[6-chloro-3-[1-(5-methyl-8-oxo-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-3-yl)ethylamino]-2-pyridinyl]pyrazol-1-yl]-N,N-dimethylpiperidine-1-carboxamide

C32H36ClN9O2 — CID 169253999

IUPAC4-[4-[6-chloro-3-[1-(5-methyl-8-oxo-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-3-yl)ethylamino]-2-pyridinyl]pyrazol-1-yl]-N,N-dimethylpiperidine-1-carboxamide
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2-c2cnn(C3CCN(C(=O)N(C)C)CC3)c2)c2c(c1)c(=O)n1c3c2cnn3CCC1
InChIInChI=1S/C32H36ClN9O2/c1-19-14-23(28-24(15-19)31(43)40-10-5-11-41-30(40)25(28)17-35-41)20(2)36-26-6-7-27(33)37-29(26)21-16-34-42(18-21)22-8-12-39(13-9-22)32(44)38(3)4/h6-7,14-18,20,22,36H,5,8-13H2,1-4H3
InChIKeyPRSAWTSJLXANBK-UHFFFAOYSA-N
MW614.15 g/mol
LogP5.47
Rot. Bonds5

About 4-[4-[6-chloro-3-[1-(5-methyl-8-oxo-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-3-yl)ethylamino]-2-pyridinyl]pyrazol-1-yl]-N,N-dimethylpiperidine-1-carboxamide

4-[4-[6-chloro-3-[1-(5-methyl-8-oxo-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-3-yl)ethylamino]-2-pyridinyl]pyrazol-1-yl]-N,N-dimethylpiperidine-1-carboxamide (PubChem CID 169253999) has the molecular formula C32H36ClN9O2 and a molecular weight of 614.15 g/mol. Its IUPAC name is 4-[4-[6-chloro-3-[1-(5-methyl-8-oxo-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-3-yl)ethylamino]-2-pyridinyl]pyrazol-1-yl]-N,N-dimethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[6-chloro-3-[1-(5-methyl-8-oxo-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-3-yl)ethylamino]-2-pyridinyl]pyrazol-1-yl]-N,N-dimethylpiperidine-1-carboxamide
PubChem CID169253999
Molecular FormulaC32H36ClN9O2
Molecular Weight614.15 g/mol
Exact Mass613.27
IUPAC Name4-[4-[6-chloro-3-[1-(5-methyl-8-oxo-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-3-yl)ethylamino]-2-pyridinyl]pyrazol-1-yl]-N,N-dimethylpiperidine-1-carboxamide
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2-c2cnn(C3CCN(C(=O)N(C)C)CC3)c2)c2c(c1)c(=O)n1c3c2cnn3CCC1
InChIInChI=1S/C32H36ClN9O2/c1-19-14-23(28-24(15-19)31(43)40-10-5-11-41-30(40)25(28)17-35-41)20(2)36-26-6-7-27(33)37-29(26)21-16-34-42(18-21)22-8-12-39(13-9-22)32(44)38(3)4/h6-7,14-18,20,22,36H,5,8-13H2,1-4H3
InChIKeyPRSAWTSJLXANBK-UHFFFAOYSA-N
XLogP5.47
TPSA106.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.15
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[4-[6-chloro-3-[1-(5-methyl-8-oxo-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-3-yl)ethylamino]-2-pyridinyl]pyrazol-1-yl]-N,N-dimethylpiperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-chloro-3-[1-(5-methyl-8-oxo-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-3-yl)ethylamino]-2-pyridinyl]pyrazol-1-yl]-N,N-dimethylpiperidine-1-carboxamide?
The IUPAC name of 4-[4-[6-chloro-3-[1-(5-methyl-8-oxo-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-3-yl)ethylamino]-2-pyridinyl]pyrazol-1-yl]-N,N-dimethylpiperidine-1-carboxamide (CID 169253999) is 4-[4-[6-chloro-3-[1-(5-methyl-8-oxo-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-3-yl)ethylamino]-2-pyridinyl]pyrazol-1-yl]-N,N-dimethylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[4-[6-chloro-3-[1-(5-methyl-8-oxo-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-3-yl)ethylamino]-2-pyridinyl]pyrazol-1-yl]-N,N-dimethylpiperidine-1-carboxamide?
The canonical SMILES for 4-[4-[6-chloro-3-[1-(5-methyl-8-oxo-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-3-yl)ethylamino]-2-pyridinyl]pyrazol-1-yl]-N,N-dimethylpiperidine-1-carboxamide is Cc1cc(C(C)Nc2ccc(Cl)nc2-c2cnn(C3CCN(C(=O)N(C)C)CC3)c2)c2c(c1)c(=O)n1c3c2cnn3CCC1.
What is the InChIKey of 4-[4-[6-chloro-3-[1-(5-methyl-8-oxo-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-3-yl)ethylamino]-2-pyridinyl]pyrazol-1-yl]-N,N-dimethylpiperidine-1-carboxamide?
The InChIKey is PRSAWTSJLXANBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN9O2/c1-19-14-23(28-24(15-19)31(43)40-10-5-11-41-30(40)25(28)17-35-41)20(2)36-26-6-7-27(33)37-29(26)21-16-34-42(18-21)22-8-12-39(13-9-22)32(44)38(3)4/h6-7,14-18,20,22,36H,5,8-13H2,1-4H3.
What are the key properties of 4-[4-[6-chloro-3-[1-(5-methyl-8-oxo-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-3-yl)ethylamino]-2-pyridinyl]pyrazol-1-yl]-N,N-dimethylpiperidine-1-carboxamide?
4-[4-[6-chloro-3-[1-(5-methyl-8-oxo-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-3-yl)ethylamino]-2-pyridinyl]pyrazol-1-yl]-N,N-dimethylpiperidine-1-carboxamide has a molecular weight of 614.15 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-chloro-3-[1-(5-methyl-8-oxo-9,13,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,14-pentaen-3-yl)ethylamino]-2-pyridinyl]pyrazol-1-yl]-N,N-dimethylpiperidine-1-carboxamide is sourced from PubChem (CID 169253999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).