N-[2-[cyclobutyl(3-methoxypropyl)amino]ethyl]-6-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide

C27H37N11O2 — CID 167444088

IUPACN-[2-[cyclobutyl(3-methoxypropyl)amino]ethyl]-6-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide
SMILESCOCCCN(CCNC(=O)c1cnc(C)c(Nc2nn(C)c3nc(Nc4cnn(C)c4)ncc23)c1)C1CCC1
InChIInChI=1S/C27H37N11O2/c1-18-23(13-19(14-29-18)26(39)28-9-11-38(10-6-12-40-4)21-7-5-8-21)33-24-22-16-30-27(34-25(22)37(3)35-24)32-20-15-31-36(2)17-20/h13-17,21H,5-12H2,1-4H3,(H,28,39)(H,33,35)(H,30,32,34)
InChIKeyPTVFXNMNTSEYQM-UHFFFAOYSA-N
MW547.67 g/mol
LogP2.91
Rot. Bonds13

About N-[2-[cyclobutyl(3-methoxypropyl)amino]ethyl]-6-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide

N-[2-[cyclobutyl(3-methoxypropyl)amino]ethyl]-6-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide (PubChem CID 167444088) has the molecular formula C27H37N11O2 and a molecular weight of 547.67 g/mol. Its IUPAC name is N-[2-[cyclobutyl(3-methoxypropyl)amino]ethyl]-6-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[cyclobutyl(3-methoxypropyl)amino]ethyl]-6-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide
PubChem CID167444088
Molecular FormulaC27H37N11O2
Molecular Weight547.67 g/mol
Exact Mass547.31
IUPAC NameN-[2-[cyclobutyl(3-methoxypropyl)amino]ethyl]-6-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide
SMILESCOCCCN(CCNC(=O)c1cnc(C)c(Nc2nn(C)c3nc(Nc4cnn(C)c4)ncc23)c1)C1CCC1
InChIInChI=1S/C27H37N11O2/c1-18-23(13-19(14-29-18)26(39)28-9-11-38(10-6-12-40-4)21-7-5-8-21)33-24-22-16-30-27(34-25(22)37(3)35-24)32-20-15-31-36(2)17-20/h13-17,21H,5-12H2,1-4H3,(H,28,39)(H,33,35)(H,30,32,34)
InChIKeyPTVFXNMNTSEYQM-UHFFFAOYSA-N
XLogP2.91
TPSA139.94 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.67
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[2-[cyclobutyl(3-methoxypropyl)amino]ethyl]-6-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide with MolForge

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Related Compounds

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CID 49865038

Frequently Asked Questions

What is the IUPAC name of N-[2-[cyclobutyl(3-methoxypropyl)amino]ethyl]-6-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide?
The IUPAC name of N-[2-[cyclobutyl(3-methoxypropyl)amino]ethyl]-6-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide (CID 167444088) is N-[2-[cyclobutyl(3-methoxypropyl)amino]ethyl]-6-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[cyclobutyl(3-methoxypropyl)amino]ethyl]-6-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[cyclobutyl(3-methoxypropyl)amino]ethyl]-6-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide is COCCCN(CCNC(=O)c1cnc(C)c(Nc2nn(C)c3nc(Nc4cnn(C)c4)ncc23)c1)C1CCC1.
What is the InChIKey of N-[2-[cyclobutyl(3-methoxypropyl)amino]ethyl]-6-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide?
The InChIKey is PTVFXNMNTSEYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N11O2/c1-18-23(13-19(14-29-18)26(39)28-9-11-38(10-6-12-40-4)21-7-5-8-21)33-24-22-16-30-27(34-25(22)37(3)35-24)32-20-15-31-36(2)17-20/h13-17,21H,5-12H2,1-4H3,(H,28,39)(H,33,35)(H,30,32,34).
What are the key properties of N-[2-[cyclobutyl(3-methoxypropyl)amino]ethyl]-6-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide?
N-[2-[cyclobutyl(3-methoxypropyl)amino]ethyl]-6-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide has a molecular weight of 547.67 g/mol, XLogP of 2.91, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[cyclobutyl(3-methoxypropyl)amino]ethyl]-6-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 167444088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).