2-[1-(4-methylpiperidin-4-yl)-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

C26H38N8OS — CID 130384231

IUPAC2-[1-(4-methylpiperidin-4-yl)-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCC1(N2CC(CC#N)(n3cc(-c4ncnc5c4ccn5COCCS(C)(C)C)cn3)C2)CCNCC1
InChIInChI=1S/C26H38N8OS/c1-25(7-10-28-11-8-25)33-17-26(18-33,6-9-27)34-16-21(15-31-34)23-22-5-12-32(24(22)30-19-29-23)20-35-13-14-36(2,3)4/h5,12,15-16,19,28H,6-8,10-11,13-14,17-18,20H2,1-4H3
InChIKeyMVFZHLKZUDZTLB-UHFFFAOYSA-N
MW510.71 g/mol
LogP3.03
Rot. Bonds9

About 2-[1-(4-methylpiperidin-4-yl)-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-(4-methylpiperidin-4-yl)-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 130384231) has the molecular formula C26H38N8OS and a molecular weight of 510.71 g/mol. Its IUPAC name is 2-[1-(4-methylpiperidin-4-yl)-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(4-methylpiperidin-4-yl)-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID130384231
Molecular FormulaC26H38N8OS
Molecular Weight510.71 g/mol
Exact Mass510.29
IUPAC Name2-[1-(4-methylpiperidin-4-yl)-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCC1(N2CC(CC#N)(n3cc(-c4ncnc5c4ccn5COCCS(C)(C)C)cn3)C2)CCNCC1
InChIInChI=1S/C26H38N8OS/c1-25(7-10-28-11-8-25)33-17-26(18-33,6-9-27)34-16-21(15-31-34)23-22-5-12-32(24(22)30-19-29-23)20-35-13-14-36(2,3)4/h5,12,15-16,19,28H,6-8,10-11,13-14,17-18,20H2,1-4H3
InChIKeyMVFZHLKZUDZTLB-UHFFFAOYSA-N
XLogP3.03
TPSA96.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.71
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylpiperidin-4-yl)-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(4-methylpiperidin-4-yl)-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 130384231) is 2-[1-(4-methylpiperidin-4-yl)-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(4-methylpiperidin-4-yl)-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(4-methylpiperidin-4-yl)-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is CC1(N2CC(CC#N)(n3cc(-c4ncnc5c4ccn5COCCS(C)(C)C)cn3)C2)CCNCC1.
What is the InChIKey of 2-[1-(4-methylpiperidin-4-yl)-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is MVFZHLKZUDZTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N8OS/c1-25(7-10-28-11-8-25)33-17-26(18-33,6-9-27)34-16-21(15-31-34)23-22-5-12-32(24(22)30-19-29-23)20-35-13-14-36(2,3)4/h5,12,15-16,19,28H,6-8,10-11,13-14,17-18,20H2,1-4H3.
What are the key properties of 2-[1-(4-methylpiperidin-4-yl)-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-(4-methylpiperidin-4-yl)-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 510.71 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylpiperidin-4-yl)-3-[4-[7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 130384231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).