6-[4-[[2-amino-5-(1,5-dimethyltriazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-ethyl-2-[[(1S,2R)-2-methanimidoylcyclopropyl]methoxy]pyrimidine-4-carboxamide

C27H36N10O3 — CID 121426664

IUPAC6-[4-[[2-amino-5-(1,5-dimethyltriazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-ethyl-2-[[(1S,2R)-2-methanimidoylcyclopropyl]methoxy]pyrimidine-4-carboxamide
SMILES[H]/N=C/[C@@H]1C[C@@H]1COc1nc(C(=O)NCC)cc(N2CCC(COc3cc(-c4nnn(C)c4C)cnc3N)CC2)n1
InChIInChI=1S/C27H36N10O3/c1-4-30-26(38)21-11-23(33-27(32-21)40-15-20-9-18(20)12-28)37-7-5-17(6-8-37)14-39-22-10-19(13-31-25(22)29)24-16(2)36(3)35-34-24/h10-13,17-18,20,28H,4-9,14-15H2,1-3H3,(H2,29,31)(H,30,38)/b28-12+/t18-,20+/m0/s1
InChIKeyYOSGIAHKNSZYNB-YSTMGTLHSA-N
MW548.65 g/mol
LogP2.27
Rot. Bonds11

About 6-[4-[[2-amino-5-(1,5-dimethyltriazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-ethyl-2-[[(1S,2R)-2-methanimidoylcyclopropyl]methoxy]pyrimidine-4-carboxamide

6-[4-[[2-amino-5-(1,5-dimethyltriazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-ethyl-2-[[(1S,2R)-2-methanimidoylcyclopropyl]methoxy]pyrimidine-4-carboxamide (PubChem CID 121426664) has the molecular formula C27H36N10O3 and a molecular weight of 548.65 g/mol. Its IUPAC name is 6-[4-[[2-amino-5-(1,5-dimethyltriazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-ethyl-2-[[(1S,2R)-2-methanimidoylcyclopropyl]methoxy]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[4-[[2-amino-5-(1,5-dimethyltriazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-ethyl-2-[[(1S,2R)-2-methanimidoylcyclopropyl]methoxy]pyrimidine-4-carboxamide
PubChem CID121426664
Molecular FormulaC27H36N10O3
Molecular Weight548.65 g/mol
Exact Mass548.30
IUPAC Name6-[4-[[2-amino-5-(1,5-dimethyltriazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-ethyl-2-[[(1S,2R)-2-methanimidoylcyclopropyl]methoxy]pyrimidine-4-carboxamide
SMILES[H]/N=C/[C@@H]1C[C@@H]1COc1nc(C(=O)NCC)cc(N2CCC(COc3cc(-c4nnn(C)c4C)cnc3N)CC2)n1
InChIInChI=1S/C27H36N10O3/c1-4-30-26(38)21-11-23(33-27(32-21)40-15-20-9-18(20)12-28)37-7-5-17(6-8-37)14-39-22-10-19(13-31-25(22)29)24-16(2)36(3)35-34-24/h10-13,17-18,20,28H,4-9,14-15H2,1-3H3,(H2,29,31)(H,30,38)/b28-12+/t18-,20+/m0/s1
InChIKeyYOSGIAHKNSZYNB-YSTMGTLHSA-N
XLogP2.27
TPSA170.05 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.65
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-[4-[[2-amino-5-(1,5-dimethyltriazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-ethyl-2-[[(1S,2R)-2-methanimidoylcyclopropyl]methoxy]pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[2-amino-5-(1,5-dimethyltriazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-ethyl-2-[[(1S,2R)-2-methanimidoylcyclopropyl]methoxy]pyrimidine-4-carboxamide?
The IUPAC name of 6-[4-[[2-amino-5-(1,5-dimethyltriazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-ethyl-2-[[(1S,2R)-2-methanimidoylcyclopropyl]methoxy]pyrimidine-4-carboxamide (CID 121426664) is 6-[4-[[2-amino-5-(1,5-dimethyltriazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-ethyl-2-[[(1S,2R)-2-methanimidoylcyclopropyl]methoxy]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[4-[[2-amino-5-(1,5-dimethyltriazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-ethyl-2-[[(1S,2R)-2-methanimidoylcyclopropyl]methoxy]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[4-[[2-amino-5-(1,5-dimethyltriazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-ethyl-2-[[(1S,2R)-2-methanimidoylcyclopropyl]methoxy]pyrimidine-4-carboxamide is [H]/N=C/[C@@H]1C[C@@H]1COc1nc(C(=O)NCC)cc(N2CCC(COc3cc(-c4nnn(C)c4C)cnc3N)CC2)n1.
What is the InChIKey of 6-[4-[[2-amino-5-(1,5-dimethyltriazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-ethyl-2-[[(1S,2R)-2-methanimidoylcyclopropyl]methoxy]pyrimidine-4-carboxamide?
The InChIKey is YOSGIAHKNSZYNB-YSTMGTLHSA-N. The full InChI is InChI=1S/C27H36N10O3/c1-4-30-26(38)21-11-23(33-27(32-21)40-15-20-9-18(20)12-28)37-7-5-17(6-8-37)14-39-22-10-19(13-31-25(22)29)24-16(2)36(3)35-34-24/h10-13,17-18,20,28H,4-9,14-15H2,1-3H3,(H2,29,31)(H,30,38)/b28-12+/t18-,20+/m0/s1.
What are the key properties of 6-[4-[[2-amino-5-(1,5-dimethyltriazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-ethyl-2-[[(1S,2R)-2-methanimidoylcyclopropyl]methoxy]pyrimidine-4-carboxamide?
6-[4-[[2-amino-5-(1,5-dimethyltriazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-ethyl-2-[[(1S,2R)-2-methanimidoylcyclopropyl]methoxy]pyrimidine-4-carboxamide has a molecular weight of 548.65 g/mol, XLogP of 2.27, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[2-amino-5-(1,5-dimethyltriazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-ethyl-2-[[(1S,2R)-2-methanimidoylcyclopropyl]methoxy]pyrimidine-4-carboxamide is sourced from PubChem (CID 121426664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).