3-[(2R,3R)-1-[6-[4-(1-cyanocyclopropyl)anilino]pyrazin-2-yl]-2-methylpiperidin-3-yl]-1,1-dimethylurea

C23H29N7O — CID 151367924

IUPAC3-[(2R,3R)-1-[6-[4-(1-cyanocyclopropyl)anilino]pyrazin-2-yl]-2-methylpiperidin-3-yl]-1,1-dimethylurea
SMILESC[C@@H]1[C@H](NC(=O)N(C)C)CCCN1c1cncc(Nc2ccc(C3(C#N)CC3)cc2)n1
InChIInChI=1S/C23H29N7O/c1-16-19(27-22(31)29(2)3)5-4-12-30(16)21-14-25-13-20(28-21)26-18-8-6-17(7-9-18)23(15-24)10-11-23/h6-9,13-14,16,19H,4-5,10-12H2,1-3H3,(H,26,28)(H,27,31)/t16-,19-/m1/s1
InChIKeyOPUYVSXRPHNEPO-VQIMIIECSA-N
MW419.53 g/mol
LogP3.40
Rot. Bonds5

About 3-[(2R,3R)-1-[6-[4-(1-cyanocyclopropyl)anilino]pyrazin-2-yl]-2-methylpiperidin-3-yl]-1,1-dimethylurea

3-[(2R,3R)-1-[6-[4-(1-cyanocyclopropyl)anilino]pyrazin-2-yl]-2-methylpiperidin-3-yl]-1,1-dimethylurea (PubChem CID 151367924) has the molecular formula C23H29N7O and a molecular weight of 419.53 g/mol. Its IUPAC name is 3-[(2R,3R)-1-[6-[4-(1-cyanocyclopropyl)anilino]pyrazin-2-yl]-2-methylpiperidin-3-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(2R,3R)-1-[6-[4-(1-cyanocyclopropyl)anilino]pyrazin-2-yl]-2-methylpiperidin-3-yl]-1,1-dimethylurea
PubChem CID151367924
Molecular FormulaC23H29N7O
Molecular Weight419.53 g/mol
Exact Mass419.24
IUPAC Name3-[(2R,3R)-1-[6-[4-(1-cyanocyclopropyl)anilino]pyrazin-2-yl]-2-methylpiperidin-3-yl]-1,1-dimethylurea
SMILESC[C@@H]1[C@H](NC(=O)N(C)C)CCCN1c1cncc(Nc2ccc(C3(C#N)CC3)cc2)n1
InChIInChI=1S/C23H29N7O/c1-16-19(27-22(31)29(2)3)5-4-12-30(16)21-14-25-13-20(28-21)26-18-8-6-17(7-9-18)23(15-24)10-11-23/h6-9,13-14,16,19H,4-5,10-12H2,1-3H3,(H,26,28)(H,27,31)/t16-,19-/m1/s1
InChIKeyOPUYVSXRPHNEPO-VQIMIIECSA-N
XLogP3.40
TPSA97.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R)-1-[6-[4-(1-cyanocyclopropyl)anilino]pyrazin-2-yl]-2-methylpiperidin-3-yl]-1,1-dimethylurea?
The IUPAC name of 3-[(2R,3R)-1-[6-[4-(1-cyanocyclopropyl)anilino]pyrazin-2-yl]-2-methylpiperidin-3-yl]-1,1-dimethylurea (CID 151367924) is 3-[(2R,3R)-1-[6-[4-(1-cyanocyclopropyl)anilino]pyrazin-2-yl]-2-methylpiperidin-3-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(2R,3R)-1-[6-[4-(1-cyanocyclopropyl)anilino]pyrazin-2-yl]-2-methylpiperidin-3-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[(2R,3R)-1-[6-[4-(1-cyanocyclopropyl)anilino]pyrazin-2-yl]-2-methylpiperidin-3-yl]-1,1-dimethylurea is C[C@@H]1[C@H](NC(=O)N(C)C)CCCN1c1cncc(Nc2ccc(C3(C#N)CC3)cc2)n1.
What is the InChIKey of 3-[(2R,3R)-1-[6-[4-(1-cyanocyclopropyl)anilino]pyrazin-2-yl]-2-methylpiperidin-3-yl]-1,1-dimethylurea?
The InChIKey is OPUYVSXRPHNEPO-VQIMIIECSA-N. The full InChI is InChI=1S/C23H29N7O/c1-16-19(27-22(31)29(2)3)5-4-12-30(16)21-14-25-13-20(28-21)26-18-8-6-17(7-9-18)23(15-24)10-11-23/h6-9,13-14,16,19H,4-5,10-12H2,1-3H3,(H,26,28)(H,27,31)/t16-,19-/m1/s1.
What are the key properties of 3-[(2R,3R)-1-[6-[4-(1-cyanocyclopropyl)anilino]pyrazin-2-yl]-2-methylpiperidin-3-yl]-1,1-dimethylurea?
3-[(2R,3R)-1-[6-[4-(1-cyanocyclopropyl)anilino]pyrazin-2-yl]-2-methylpiperidin-3-yl]-1,1-dimethylurea has a molecular weight of 419.53 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R)-1-[6-[4-(1-cyanocyclopropyl)anilino]pyrazin-2-yl]-2-methylpiperidin-3-yl]-1,1-dimethylurea is sourced from PubChem (CID 151367924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).