2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[2-methyl-5-[[2-[(2R)-1-propan-2-ylpyrrolidin-2-yl]acetyl]amino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide

C27H32N8O3S — CID 164547798

IUPAC2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[2-methyl-5-[[2-[(2R)-1-propan-2-ylpyrrolidin-2-yl]acetyl]amino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
SMILESCc1ncc(NC(=O)C[C@H]2CCCN2C(C)C)cc1NC(=O)c1cnn2cc(-c3cnn4c3OCCC4)sc12
InChIInChI=1S/C27H32N8O3S/c1-16(2)33-7-4-6-19(33)11-24(36)31-18-10-22(17(3)28-12-18)32-25(37)21-14-30-35-15-23(39-27(21)35)20-13-29-34-8-5-9-38-26(20)34/h10,12-16,19H,4-9,11H2,1-3H3,(H,31,36)(H,32,37)/t19-/m1/s1
InChIKeyZQVZOVNUVBFGTK-LJQANCHMSA-N
MW548.67 g/mol
LogP4.20
Rot. Bonds7

About 2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[2-methyl-5-[[2-[(2R)-1-propan-2-ylpyrrolidin-2-yl]acetyl]amino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide

2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[2-methyl-5-[[2-[(2R)-1-propan-2-ylpyrrolidin-2-yl]acetyl]amino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide (PubChem CID 164547798) has the molecular formula C27H32N8O3S and a molecular weight of 548.67 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[2-methyl-5-[[2-[(2R)-1-propan-2-ylpyrrolidin-2-yl]acetyl]amino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide.

Molecular Properties

Compound Name2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[2-methyl-5-[[2-[(2R)-1-propan-2-ylpyrrolidin-2-yl]acetyl]amino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
PubChem CID164547798
Molecular FormulaC27H32N8O3S
Molecular Weight548.67 g/mol
Exact Mass548.23
IUPAC Name2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[2-methyl-5-[[2-[(2R)-1-propan-2-ylpyrrolidin-2-yl]acetyl]amino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
SMILESCc1ncc(NC(=O)C[C@H]2CCCN2C(C)C)cc1NC(=O)c1cnn2cc(-c3cnn4c3OCCC4)sc12
InChIInChI=1S/C27H32N8O3S/c1-16(2)33-7-4-6-19(33)11-24(36)31-18-10-22(17(3)28-12-18)32-25(37)21-14-30-35-15-23(39-27(21)35)20-13-29-34-8-5-9-38-26(20)34/h10,12-16,19H,4-9,11H2,1-3H3,(H,31,36)(H,32,37)/t19-/m1/s1
InChIKeyZQVZOVNUVBFGTK-LJQANCHMSA-N
XLogP4.20
TPSA118.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[2-methyl-5-[[2-[(2R)-1-propan-2-ylpyrrolidin-2-yl]acetyl]amino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[2-methyl-5-[[2-[(2R)-1-propan-2-ylpyrrolidin-2-yl]acetyl]amino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?
The IUPAC name of 2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[2-methyl-5-[[2-[(2R)-1-propan-2-ylpyrrolidin-2-yl]acetyl]amino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide (CID 164547798) is 2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[2-methyl-5-[[2-[(2R)-1-propan-2-ylpyrrolidin-2-yl]acetyl]amino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide.
What is the SMILES notation for 2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[2-methyl-5-[[2-[(2R)-1-propan-2-ylpyrrolidin-2-yl]acetyl]amino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?
The canonical SMILES for 2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[2-methyl-5-[[2-[(2R)-1-propan-2-ylpyrrolidin-2-yl]acetyl]amino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide is Cc1ncc(NC(=O)C[C@H]2CCCN2C(C)C)cc1NC(=O)c1cnn2cc(-c3cnn4c3OCCC4)sc12.
What is the InChIKey of 2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[2-methyl-5-[[2-[(2R)-1-propan-2-ylpyrrolidin-2-yl]acetyl]amino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?
The InChIKey is ZQVZOVNUVBFGTK-LJQANCHMSA-N. The full InChI is InChI=1S/C27H32N8O3S/c1-16(2)33-7-4-6-19(33)11-24(36)31-18-10-22(17(3)28-12-18)32-25(37)21-14-30-35-15-23(39-27(21)35)20-13-29-34-8-5-9-38-26(20)34/h10,12-16,19H,4-9,11H2,1-3H3,(H,31,36)(H,32,37)/t19-/m1/s1.
What are the key properties of 2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[2-methyl-5-[[2-[(2R)-1-propan-2-ylpyrrolidin-2-yl]acetyl]amino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?
2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[2-methyl-5-[[2-[(2R)-1-propan-2-ylpyrrolidin-2-yl]acetyl]amino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide has a molecular weight of 548.67 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[2-methyl-5-[[2-[(2R)-1-propan-2-ylpyrrolidin-2-yl]acetyl]amino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide is sourced from PubChem (CID 164547798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).