2-[1-hydroxy-6-(oxolan-2-ylmethoxy)pyrrolo[3,4-c]pyridin-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

C25H27N7O4S — CID 90812929

IUPAC2-[1-hydroxy-6-(oxolan-2-ylmethoxy)pyrrolo[3,4-c]pyridin-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cnccc1N1CCNCC1)c1csc(-n2cc3cnc(OCC4CCCO4)cc3c2O)n1
InChIInChI=1S/C25H27N7O4S/c33-23(29-19-12-27-4-3-21(19)31-7-5-26-6-8-31)20-15-37-25(30-20)32-13-16-11-28-22(10-18(16)24(32)34)36-14-17-2-1-9-35-17/h3-4,10-13,15,17,26,34H,1-2,5-9,14H2,(H,29,33)
InChIKeyUSONSOPPLOSIEV-UHFFFAOYSA-N
MW521.60 g/mol
LogP2.80
Rot. Bonds7

About 2-[1-hydroxy-6-(oxolan-2-ylmethoxy)pyrrolo[3,4-c]pyridin-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

2-[1-hydroxy-6-(oxolan-2-ylmethoxy)pyrrolo[3,4-c]pyridin-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 90812929) has the molecular formula C25H27N7O4S and a molecular weight of 521.60 g/mol. Its IUPAC name is 2-[1-hydroxy-6-(oxolan-2-ylmethoxy)pyrrolo[3,4-c]pyridin-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-hydroxy-6-(oxolan-2-ylmethoxy)pyrrolo[3,4-c]pyridin-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID90812929
Molecular FormulaC25H27N7O4S
Molecular Weight521.60 g/mol
Exact Mass521.18
IUPAC Name2-[1-hydroxy-6-(oxolan-2-ylmethoxy)pyrrolo[3,4-c]pyridin-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cnccc1N1CCNCC1)c1csc(-n2cc3cnc(OCC4CCCO4)cc3c2O)n1
InChIInChI=1S/C25H27N7O4S/c33-23(29-19-12-27-4-3-21(19)31-7-5-26-6-8-31)20-15-37-25(30-20)32-13-16-11-28-22(10-18(16)24(32)34)36-14-17-2-1-9-35-17/h3-4,10-13,15,17,26,34H,1-2,5-9,14H2,(H,29,33)
InChIKeyUSONSOPPLOSIEV-UHFFFAOYSA-N
XLogP2.80
TPSA126.66 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.60
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[1-hydroxy-6-(oxolan-2-ylmethoxy)pyrrolo[3,4-c]pyridin-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-6-(oxolan-2-ylmethoxy)pyrrolo[3,4-c]pyridin-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-hydroxy-6-(oxolan-2-ylmethoxy)pyrrolo[3,4-c]pyridin-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 90812929) is 2-[1-hydroxy-6-(oxolan-2-ylmethoxy)pyrrolo[3,4-c]pyridin-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-hydroxy-6-(oxolan-2-ylmethoxy)pyrrolo[3,4-c]pyridin-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-hydroxy-6-(oxolan-2-ylmethoxy)pyrrolo[3,4-c]pyridin-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is O=C(Nc1cnccc1N1CCNCC1)c1csc(-n2cc3cnc(OCC4CCCO4)cc3c2O)n1.
What is the InChIKey of 2-[1-hydroxy-6-(oxolan-2-ylmethoxy)pyrrolo[3,4-c]pyridin-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is USONSOPPLOSIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O4S/c33-23(29-19-12-27-4-3-21(19)31-7-5-26-6-8-31)20-15-37-25(30-20)32-13-16-11-28-22(10-18(16)24(32)34)36-14-17-2-1-9-35-17/h3-4,10-13,15,17,26,34H,1-2,5-9,14H2,(H,29,33).
What are the key properties of 2-[1-hydroxy-6-(oxolan-2-ylmethoxy)pyrrolo[3,4-c]pyridin-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
2-[1-hydroxy-6-(oxolan-2-ylmethoxy)pyrrolo[3,4-c]pyridin-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 521.60 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-6-(oxolan-2-ylmethoxy)pyrrolo[3,4-c]pyridin-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90812929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).