5-[[4-[(1R,13S)-2,15-diazabicyclo[11.3.2]octadecan-15-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide;hydrochloride

C28H44ClN7O — CID 118879757

IUPAC5-[[4-[(1R,13S)-2,15-diazabicyclo[11.3.2]octadecan-15-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide;hydrochloride
SMILESCNC(=O)c1ncc(Nc2nccc(N3C[C@H]4CCCCCCCCCCN[C@H](CC4)C3)n2)cc1C.Cl
InChIInChI=1S/C28H43N7O.ClH/c1-21-17-24(18-32-26(21)27(36)29-2)33-28-31-16-14-25(34-28)35-19-22-11-9-7-5-3-4-6-8-10-15-30-23(20-35)13-12-22;/h14,16-18,22-23,30H,3-13,15,19-20H2,1-2H3,(H,29,36)(H,31,33,34);1H/t22-,23+;/m0./s1
InChIKeyFVTBVYLTJROYOM-PEADMDKFSA-N
MW530.16 g/mol
LogP5.40
Rot. Bonds4

About 5-[[4-[(1R,13S)-2,15-diazabicyclo[11.3.2]octadecan-15-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide;hydrochloride

5-[[4-[(1R,13S)-2,15-diazabicyclo[11.3.2]octadecan-15-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide;hydrochloride (PubChem CID 118879757) has the molecular formula C28H44ClN7O and a molecular weight of 530.16 g/mol. Its IUPAC name is 5-[[4-[(1R,13S)-2,15-diazabicyclo[11.3.2]octadecan-15-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-[[4-[(1R,13S)-2,15-diazabicyclo[11.3.2]octadecan-15-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide;hydrochloride
PubChem CID118879757
Molecular FormulaC28H44ClN7O
Molecular Weight530.16 g/mol
Exact Mass529.33
IUPAC Name5-[[4-[(1R,13S)-2,15-diazabicyclo[11.3.2]octadecan-15-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide;hydrochloride
SMILESCNC(=O)c1ncc(Nc2nccc(N3C[C@H]4CCCCCCCCCCN[C@H](CC4)C3)n2)cc1C.Cl
InChIInChI=1S/C28H43N7O.ClH/c1-21-17-24(18-32-26(21)27(36)29-2)33-28-31-16-14-25(34-28)35-19-22-11-9-7-5-3-4-6-8-10-15-30-23(20-35)13-12-22;/h14,16-18,22-23,30H,3-13,15,19-20H2,1-2H3,(H,29,36)(H,31,33,34);1H/t22-,23+;/m0./s1
InChIKeyFVTBVYLTJROYOM-PEADMDKFSA-N
XLogP5.40
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.16
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[[4-[(1R,13S)-2,15-diazabicyclo[11.3.2]octadecan-15-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(1R,13S)-2,15-diazabicyclo[11.3.2]octadecan-15-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide;hydrochloride?
The IUPAC name of 5-[[4-[(1R,13S)-2,15-diazabicyclo[11.3.2]octadecan-15-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide;hydrochloride (CID 118879757) is 5-[[4-[(1R,13S)-2,15-diazabicyclo[11.3.2]octadecan-15-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide;hydrochloride.
What is the SMILES notation for 5-[[4-[(1R,13S)-2,15-diazabicyclo[11.3.2]octadecan-15-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide;hydrochloride?
The canonical SMILES for 5-[[4-[(1R,13S)-2,15-diazabicyclo[11.3.2]octadecan-15-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide;hydrochloride is CNC(=O)c1ncc(Nc2nccc(N3C[C@H]4CCCCCCCCCCN[C@H](CC4)C3)n2)cc1C.Cl.
What is the InChIKey of 5-[[4-[(1R,13S)-2,15-diazabicyclo[11.3.2]octadecan-15-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide;hydrochloride?
The InChIKey is FVTBVYLTJROYOM-PEADMDKFSA-N. The full InChI is InChI=1S/C28H43N7O.ClH/c1-21-17-24(18-32-26(21)27(36)29-2)33-28-31-16-14-25(34-28)35-19-22-11-9-7-5-3-4-6-8-10-15-30-23(20-35)13-12-22;/h14,16-18,22-23,30H,3-13,15,19-20H2,1-2H3,(H,29,36)(H,31,33,34);1H/t22-,23+;/m0./s1.
What are the key properties of 5-[[4-[(1R,13S)-2,15-diazabicyclo[11.3.2]octadecan-15-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide;hydrochloride?
5-[[4-[(1R,13S)-2,15-diazabicyclo[11.3.2]octadecan-15-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide;hydrochloride has a molecular weight of 530.16 g/mol, XLogP of 5.40, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(1R,13S)-2,15-diazabicyclo[11.3.2]octadecan-15-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide;hydrochloride is sourced from PubChem (CID 118879757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).