1-ethyl-7-(4-methylsulfonyl-1,4-diazepan-1-yl)-N-pyrimidin-4-yl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide

C21H30N8O3S — CID 134254383

IUPAC1-ethyl-7-(4-methylsulfonyl-1,4-diazepan-1-yl)-N-pyrimidin-4-yl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESCCN1CCCN(C(=O)Nc2ccncn2)c2nc(N3CCCN(S(C)(=O)=O)CC3)ccc21
InChIInChI=1S/C21H30N8O3S/c1-3-26-10-5-13-29(21(30)24-18-8-9-22-16-23-18)20-17(26)6-7-19(25-20)27-11-4-12-28(15-14-27)33(2,31)32/h6-9,16H,3-5,10-15H2,1-2H3,(H,22,23,24,30)
InChIKeyREFUUKLVOYWQGR-UHFFFAOYSA-N
MW474.59 g/mol
LogP1.61
Rot. Bonds4

About 1-ethyl-7-(4-methylsulfonyl-1,4-diazepan-1-yl)-N-pyrimidin-4-yl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide

1-ethyl-7-(4-methylsulfonyl-1,4-diazepan-1-yl)-N-pyrimidin-4-yl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide (PubChem CID 134254383) has the molecular formula C21H30N8O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is 1-ethyl-7-(4-methylsulfonyl-1,4-diazepan-1-yl)-N-pyrimidin-4-yl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-7-(4-methylsulfonyl-1,4-diazepan-1-yl)-N-pyrimidin-4-yl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
PubChem CID134254383
Molecular FormulaC21H30N8O3S
Molecular Weight474.59 g/mol
Exact Mass474.22
IUPAC Name1-ethyl-7-(4-methylsulfonyl-1,4-diazepan-1-yl)-N-pyrimidin-4-yl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESCCN1CCCN(C(=O)Nc2ccncn2)c2nc(N3CCCN(S(C)(=O)=O)CC3)ccc21
InChIInChI=1S/C21H30N8O3S/c1-3-26-10-5-13-29(21(30)24-18-8-9-22-16-23-18)20-17(26)6-7-19(25-20)27-11-4-12-28(15-14-27)33(2,31)32/h6-9,16H,3-5,10-15H2,1-2H3,(H,22,23,24,30)
InChIKeyREFUUKLVOYWQGR-UHFFFAOYSA-N
XLogP1.61
TPSA114.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-(4-methylsulfonyl-1,4-diazepan-1-yl)-N-pyrimidin-4-yl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide?
The IUPAC name of 1-ethyl-7-(4-methylsulfonyl-1,4-diazepan-1-yl)-N-pyrimidin-4-yl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide (CID 134254383) is 1-ethyl-7-(4-methylsulfonyl-1,4-diazepan-1-yl)-N-pyrimidin-4-yl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide.
What is the SMILES notation for 1-ethyl-7-(4-methylsulfonyl-1,4-diazepan-1-yl)-N-pyrimidin-4-yl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide?
The canonical SMILES for 1-ethyl-7-(4-methylsulfonyl-1,4-diazepan-1-yl)-N-pyrimidin-4-yl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide is CCN1CCCN(C(=O)Nc2ccncn2)c2nc(N3CCCN(S(C)(=O)=O)CC3)ccc21.
What is the InChIKey of 1-ethyl-7-(4-methylsulfonyl-1,4-diazepan-1-yl)-N-pyrimidin-4-yl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide?
The InChIKey is REFUUKLVOYWQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N8O3S/c1-3-26-10-5-13-29(21(30)24-18-8-9-22-16-23-18)20-17(26)6-7-19(25-20)27-11-4-12-28(15-14-27)33(2,31)32/h6-9,16H,3-5,10-15H2,1-2H3,(H,22,23,24,30).
What are the key properties of 1-ethyl-7-(4-methylsulfonyl-1,4-diazepan-1-yl)-N-pyrimidin-4-yl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide?
1-ethyl-7-(4-methylsulfonyl-1,4-diazepan-1-yl)-N-pyrimidin-4-yl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide has a molecular weight of 474.59 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-(4-methylsulfonyl-1,4-diazepan-1-yl)-N-pyrimidin-4-yl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 134254383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).