5-methyl-6-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carbonitrile

C20H21N7 — CID 135251014

IUPAC5-methyl-6-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carbonitrile
SMILESCc1cc(C#N)cnc1N1CC2CCN(c3ncnc4[nH]ccc34)CC2C1
InChIInChI=1S/C20H21N7/c1-13-6-14(7-21)8-23-19(13)27-9-15-3-5-26(10-16(15)11-27)20-17-2-4-22-18(17)24-12-25-20/h2,4,6,8,12,15-16H,3,5,9-11H2,1H3,(H,22,24,25)
InChIKeyFPSFXDLSMKHANF-UHFFFAOYSA-N
MW359.44 g/mol
LogP2.50
Rot. Bonds2

About 5-methyl-6-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carbonitrile

5-methyl-6-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carbonitrile (PubChem CID 135251014) has the molecular formula C20H21N7 and a molecular weight of 359.44 g/mol. Its IUPAC name is 5-methyl-6-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-methyl-6-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carbonitrile
PubChem CID135251014
Molecular FormulaC20H21N7
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC Name5-methyl-6-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carbonitrile
SMILESCc1cc(C#N)cnc1N1CC2CCN(c3ncnc4[nH]ccc34)CC2C1
InChIInChI=1S/C20H21N7/c1-13-6-14(7-21)8-23-19(13)27-9-15-3-5-26(10-16(15)11-27)20-17-2-4-22-18(17)24-12-25-20/h2,4,6,8,12,15-16H,3,5,9-11H2,1H3,(H,22,24,25)
InChIKeyFPSFXDLSMKHANF-UHFFFAOYSA-N
XLogP2.50
TPSA84.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-methyl-6-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-methyl-6-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carbonitrile (CID 135251014) is 5-methyl-6-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-methyl-6-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-methyl-6-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carbonitrile is Cc1cc(C#N)cnc1N1CC2CCN(c3ncnc4[nH]ccc34)CC2C1.
What is the InChIKey of 5-methyl-6-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carbonitrile?
The InChIKey is FPSFXDLSMKHANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7/c1-13-6-14(7-21)8-23-19(13)27-9-15-3-5-26(10-16(15)11-27)20-17-2-4-22-18(17)24-12-25-20/h2,4,6,8,12,15-16H,3,5,9-11H2,1H3,(H,22,24,25).
What are the key properties of 5-methyl-6-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carbonitrile?
5-methyl-6-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carbonitrile has a molecular weight of 359.44 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 135251014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).