6-[4-[[2-amino-5-(3-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-ethylpyrimidine-4-carboxamide

C27H33N9O3 — CID 121409193

About 6-[4-[[2-amino-5-(3-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-ethylpyrimidine-4-carboxamide

6-[4-[[2-amino-5-(3-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-ethylpyrimidine-4-carboxamide (PubChem CID 121409193) has the molecular formula C27H33N9O3 and a molecular weight of 531.62 g/mol. Its IUPAC name is 6-[4-[[2-amino-5-(3-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-ethylpyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[[2-amino-5-(3-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-ethylpyrimidine-4-carboxamide
• PubChem CID: 121409193
• Molecular Formula: C27H33N9O3
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.27
• IUPAC Name: 6-[4-[[2-amino-5-(3-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-ethylpyrimidine-4-carboxamide
• SMILES: CCNC(=O)c1cc(N2CCC(COc3cc(-c4cncn4C)cnc3N)CC2)nc(OC[C@H]2C[C@H]2C#N)n1
• InChI: InChI=1S/C27H33N9O3/c1-3-31-26(37)21-10-24(34-27(33-21)39-15-20-8-18(20)11-28)36-6-4-17(5-7-36)14-38-23-9-19(12-32-25(23)29)22-13-30-16-35(22)2/h9-10,12-13,16-18,20H,3-8,14-15H2,1-2H3,(H2,29,32)(H,31,37)/t18-,20+/m0/s1
• InChIKey: WGIMTEZRUNMBDS-AZUAARDMSA-N
• XLogP: 2.44
• TPSA: 157.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[2-amino-5-(3-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-ethylpyrimidine-4-carboxamide?

The IUPAC name of 6-[4-[[2-amino-5-(3-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-ethylpyrimidine-4-carboxamide (CID 121409193) is 6-[4-[[2-amino-5-(3-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-ethylpyrimidine-4-carboxamide.

What is the SMILES notation for 6-[4-[[2-amino-5-(3-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-ethylpyrimidine-4-carboxamide?

The canonical SMILES for 6-[4-[[2-amino-5-(3-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-ethylpyrimidine-4-carboxamide is CCNC(=O)c1cc(N2CCC(COc3cc(-c4cncn4C)cnc3N)CC2)nc(OC[C@H]2C[C@H]2C#N)n1.

What is the InChIKey of 6-[4-[[2-amino-5-(3-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-ethylpyrimidine-4-carboxamide?

The InChIKey is WGIMTEZRUNMBDS-AZUAARDMSA-N. The full InChI is InChI=1S/C27H33N9O3/c1-3-31-26(37)21-10-24(34-27(33-21)39-15-20-8-18(20)11-28)36-6-4-17(5-7-36)14-38-23-9-19(12-32-25(23)29)22-13-30-16-35(22)2/h9-10,12-13,16-18,20H,3-8,14-15H2,1-2H3,(H2,29,32)(H,31,37)/t18-,20+/m0/s1.

What are the key properties of 6-[4-[[2-amino-5-(3-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-ethylpyrimidine-4-carboxamide?

6-[4-[[2-amino-5-(3-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-ethylpyrimidine-4-carboxamide has a molecular weight of 531.62 g/mol, XLogP of 2.44, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[2-amino-5-(3-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-ethylpyrimidine-4-carboxamide is sourced from PubChem (CID 121409193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).