2-[1-[2-[(3R)-3-[[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-ethylcarbamoyl]pyrrolidin-1-yl]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazole-5-carboximidoyl cyanide

C34H40N10O3S — CID 134415832

IUPAC2-[1-[2-[(3R)-3-[[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-ethylcarbamoyl]pyrrolidin-1-yl]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazole-5-carboximidoyl cyanide
SMILES[H]/N=C(\C#N)c1cnc(C2=CCN(C(=O)C(C)N3CC[C@@H](C(=O)N(CC)c4ccc(N)c(/C(=N/[H])c5ccc(OC(C)C)nc5)n4)C3)CC2)s1
InChIInChI=1S/C34H40N10O3S/c1-5-44(28-8-7-25(36)31(41-28)30(38)23-6-9-29(39-17-23)47-20(2)3)34(46)24-12-15-43(19-24)21(4)33(45)42-13-10-22(11-14-42)32-40-18-27(48-32)26(37)16-35/h6-10,17-18,20-21,24,37-38H,5,11-15,19,36H2,1-4H3/b37-26+,38-30+/t21?,24-/m1/s1
InChIKeyMOJNQVOCUIKHPA-CGVPLIGDSA-N
MW668.83 g/mol
LogP3.99
Rot. Bonds11

About 2-[1-[2-[(3R)-3-[[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-ethylcarbamoyl]pyrrolidin-1-yl]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazole-5-carboximidoyl cyanide

2-[1-[2-[(3R)-3-[[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-ethylcarbamoyl]pyrrolidin-1-yl]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazole-5-carboximidoyl cyanide (PubChem CID 134415832) has the molecular formula C34H40N10O3S and a molecular weight of 668.83 g/mol. Its IUPAC name is 2-[1-[2-[(3R)-3-[[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-ethylcarbamoyl]pyrrolidin-1-yl]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazole-5-carboximidoyl cyanide.

Molecular Properties

Compound Name2-[1-[2-[(3R)-3-[[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-ethylcarbamoyl]pyrrolidin-1-yl]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazole-5-carboximidoyl cyanide
PubChem CID134415832
Molecular FormulaC34H40N10O3S
Molecular Weight668.83 g/mol
Exact Mass668.30
IUPAC Name2-[1-[2-[(3R)-3-[[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-ethylcarbamoyl]pyrrolidin-1-yl]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazole-5-carboximidoyl cyanide
SMILES[H]/N=C(\C#N)c1cnc(C2=CCN(C(=O)C(C)N3CC[C@@H](C(=O)N(CC)c4ccc(N)c(/C(=N/[H])c5ccc(OC(C)C)nc5)n4)C3)CC2)s1
InChIInChI=1S/C34H40N10O3S/c1-5-44(28-8-7-25(36)31(41-28)30(38)23-6-9-29(39-17-23)47-20(2)3)34(46)24-12-15-43(19-24)21(4)33(45)42-13-10-22(11-14-42)32-40-18-27(48-32)26(37)16-35/h6-10,17-18,20-21,24,37-38H,5,11-15,19,36H2,1-4H3/b37-26+,38-30+/t21?,24-/m1/s1
InChIKeyMOJNQVOCUIKHPA-CGVPLIGDSA-N
XLogP3.99
TPSA189.27 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.83
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[1-[2-[(3R)-3-[[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-ethylcarbamoyl]pyrrolidin-1-yl]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazole-5-carboximidoyl cyanide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(3R)-3-[[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-ethylcarbamoyl]pyrrolidin-1-yl]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazole-5-carboximidoyl cyanide?
The IUPAC name of 2-[1-[2-[(3R)-3-[[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-ethylcarbamoyl]pyrrolidin-1-yl]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazole-5-carboximidoyl cyanide (CID 134415832) is 2-[1-[2-[(3R)-3-[[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-ethylcarbamoyl]pyrrolidin-1-yl]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazole-5-carboximidoyl cyanide.
What is the SMILES notation for 2-[1-[2-[(3R)-3-[[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-ethylcarbamoyl]pyrrolidin-1-yl]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazole-5-carboximidoyl cyanide?
The canonical SMILES for 2-[1-[2-[(3R)-3-[[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-ethylcarbamoyl]pyrrolidin-1-yl]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazole-5-carboximidoyl cyanide is [H]/N=C(\C#N)c1cnc(C2=CCN(C(=O)C(C)N3CC[C@@H](C(=O)N(CC)c4ccc(N)c(/C(=N/[H])c5ccc(OC(C)C)nc5)n4)C3)CC2)s1.
What is the InChIKey of 2-[1-[2-[(3R)-3-[[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-ethylcarbamoyl]pyrrolidin-1-yl]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazole-5-carboximidoyl cyanide?
The InChIKey is MOJNQVOCUIKHPA-CGVPLIGDSA-N. The full InChI is InChI=1S/C34H40N10O3S/c1-5-44(28-8-7-25(36)31(41-28)30(38)23-6-9-29(39-17-23)47-20(2)3)34(46)24-12-15-43(19-24)21(4)33(45)42-13-10-22(11-14-42)32-40-18-27(48-32)26(37)16-35/h6-10,17-18,20-21,24,37-38H,5,11-15,19,36H2,1-4H3/b37-26+,38-30+/t21?,24-/m1/s1.
What are the key properties of 2-[1-[2-[(3R)-3-[[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-ethylcarbamoyl]pyrrolidin-1-yl]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazole-5-carboximidoyl cyanide?
2-[1-[2-[(3R)-3-[[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-ethylcarbamoyl]pyrrolidin-1-yl]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazole-5-carboximidoyl cyanide has a molecular weight of 668.83 g/mol, XLogP of 3.99, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(3R)-3-[[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-ethylcarbamoyl]pyrrolidin-1-yl]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazole-5-carboximidoyl cyanide is sourced from PubChem (CID 134415832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).