N-[2-(dimethylamino)ethyl]-N-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]pyridine-3-carboxamide

C34H34N8O2 — CID 129318936

IUPACN-[2-(dimethylamino)ethyl]-N-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(CN(CCN(C)C)C(=O)c3cccnc3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C34H34N8O2/c1-24-8-13-29(20-31(24)40-34-37-17-14-30(39-34)27-6-4-15-35-21-27)38-32(43)26-11-9-25(10-12-26)23-42(19-18-41(2)3)33(44)28-7-5-16-36-22-28/h4-17,20-22H,18-19,23H2,1-3H3,(H,38,43)(H,37,39,40)
InChIKeyNWVOHJOHQOHBMB-UHFFFAOYSA-N
MW586.70 g/mol
LogP5.44
Rot. Bonds11

About N-[2-(dimethylamino)ethyl]-N-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]pyridine-3-carboxamide

N-[2-(dimethylamino)ethyl]-N-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 129318936) has the molecular formula C34H34N8O2 and a molecular weight of 586.70 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]pyridine-3-carboxamide
PubChem CID129318936
Molecular FormulaC34H34N8O2
Molecular Weight586.70 g/mol
Exact Mass586.28
IUPAC NameN-[2-(dimethylamino)ethyl]-N-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(CN(CCN(C)C)C(=O)c3cccnc3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C34H34N8O2/c1-24-8-13-29(20-31(24)40-34-37-17-14-30(39-34)27-6-4-15-35-21-27)38-32(43)26-11-9-25(10-12-26)23-42(19-18-41(2)3)33(44)28-7-5-16-36-22-28/h4-17,20-22H,18-19,23H2,1-3H3,(H,38,43)(H,37,39,40)
InChIKeyNWVOHJOHQOHBMB-UHFFFAOYSA-N
XLogP5.44
TPSA116.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.70
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]pyridine-3-carboxamide (CID 129318936) is N-[2-(dimethylamino)ethyl]-N-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]pyridine-3-carboxamide is Cc1ccc(NC(=O)c2ccc(CN(CCN(C)C)C(=O)c3cccnc3)cc2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is NWVOHJOHQOHBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N8O2/c1-24-8-13-29(20-31(24)40-34-37-17-14-30(39-34)27-6-4-15-35-21-27)38-32(43)26-11-9-25(10-12-26)23-42(19-18-41(2)3)33(44)28-7-5-16-36-22-28/h4-17,20-22H,18-19,23H2,1-3H3,(H,38,43)(H,37,39,40).
What are the key properties of N-[2-(dimethylamino)ethyl]-N-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]pyridine-3-carboxamide?
N-[2-(dimethylamino)ethyl]-N-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 586.70 g/mol, XLogP of 5.44, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 129318936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).