2-[(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridin-2-yl]-1,3-thiazole-4-carbonitrile

C20H23N7S — CID 135250661

IUPAC2-[(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridin-2-yl]-1,3-thiazole-4-carbonitrile
SMILESCC[C@]12CN(c3nc(C#N)cs3)CCC1CCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C20H23N7S/c1-2-20-11-26(18-16-3-6-22-17(16)23-13-24-18)7-4-14(20)5-8-27(12-20)19-25-15(9-21)10-28-19/h3,6,10,13-14H,2,4-5,7-8,11-12H2,1H3,(H,22,23,24)/t14?,20-/m0/s1
InChIKeyUZDSPDQYLRIAQH-LGTGAQBVSA-N
MW393.52 g/mol
LogP3.42
Rot. Bonds3

About 2-[(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridin-2-yl]-1,3-thiazole-4-carbonitrile

2-[(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridin-2-yl]-1,3-thiazole-4-carbonitrile (PubChem CID 135250661) has the molecular formula C20H23N7S and a molecular weight of 393.52 g/mol. Its IUPAC name is 2-[(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridin-2-yl]-1,3-thiazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridin-2-yl]-1,3-thiazole-4-carbonitrile
PubChem CID135250661
Molecular FormulaC20H23N7S
Molecular Weight393.52 g/mol
Exact Mass393.17
IUPAC Name2-[(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridin-2-yl]-1,3-thiazole-4-carbonitrile
SMILESCC[C@]12CN(c3nc(C#N)cs3)CCC1CCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C20H23N7S/c1-2-20-11-26(18-16-3-6-22-17(16)23-13-24-18)7-4-14(20)5-8-27(12-20)19-25-15(9-21)10-28-19/h3,6,10,13-14H,2,4-5,7-8,11-12H2,1H3,(H,22,23,24)/t14?,20-/m0/s1
InChIKeyUZDSPDQYLRIAQH-LGTGAQBVSA-N
XLogP3.42
TPSA84.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridin-2-yl]-1,3-thiazole-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridin-2-yl]-1,3-thiazole-4-carbonitrile?
The IUPAC name of 2-[(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridin-2-yl]-1,3-thiazole-4-carbonitrile (CID 135250661) is 2-[(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridin-2-yl]-1,3-thiazole-4-carbonitrile.
What is the SMILES notation for 2-[(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridin-2-yl]-1,3-thiazole-4-carbonitrile?
The canonical SMILES for 2-[(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridin-2-yl]-1,3-thiazole-4-carbonitrile is CC[C@]12CN(c3nc(C#N)cs3)CCC1CCN(c1ncnc3[nH]ccc13)C2.
What is the InChIKey of 2-[(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridin-2-yl]-1,3-thiazole-4-carbonitrile?
The InChIKey is UZDSPDQYLRIAQH-LGTGAQBVSA-N. The full InChI is InChI=1S/C20H23N7S/c1-2-20-11-26(18-16-3-6-22-17(16)23-13-24-18)7-4-14(20)5-8-27(12-20)19-25-15(9-21)10-28-19/h3,6,10,13-14H,2,4-5,7-8,11-12H2,1H3,(H,22,23,24)/t14?,20-/m0/s1.
What are the key properties of 2-[(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridin-2-yl]-1,3-thiazole-4-carbonitrile?
2-[(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridin-2-yl]-1,3-thiazole-4-carbonitrile has a molecular weight of 393.52 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridin-2-yl]-1,3-thiazole-4-carbonitrile is sourced from PubChem (CID 135250661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).