4-(aminomethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

C16H20N8OS — CID 24967491

IUPAC4-(aminomethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESCc1nsc(NC(=O)C2(CN)CCN(c3ncnc4[nH]ccc34)CC2)n1
InChIInChI=1S/C16H20N8OS/c1-10-21-15(26-23-10)22-14(25)16(8-17)3-6-24(7-4-16)13-11-2-5-18-12(11)19-9-20-13/h2,5,9H,3-4,6-8,17H2,1H3,(H,18,19,20)(H,21,22,23,25)
InChIKeyVBIZXYKPDQZAIN-UHFFFAOYSA-N
MW372.46 g/mol
LogP1.30
Rot. Bonds4

About 4-(aminomethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

4-(aminomethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 24967491) has the molecular formula C16H20N8OS and a molecular weight of 372.46 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
PubChem CID24967491
Molecular FormulaC16H20N8OS
Molecular Weight372.46 g/mol
Exact Mass372.15
IUPAC Name4-(aminomethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESCc1nsc(NC(=O)C2(CN)CCN(c3ncnc4[nH]ccc34)CC2)n1
InChIInChI=1S/C16H20N8OS/c1-10-21-15(26-23-10)22-14(25)16(8-17)3-6-24(7-4-16)13-11-2-5-18-12(11)19-9-20-13/h2,5,9H,3-4,6-8,17H2,1H3,(H,18,19,20)(H,21,22,23,25)
InChIKeyVBIZXYKPDQZAIN-UHFFFAOYSA-N
XLogP1.30
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 24967491) is 4-(aminomethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is Cc1nsc(NC(=O)C2(CN)CCN(c3ncnc4[nH]ccc34)CC2)n1.
What is the InChIKey of 4-(aminomethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The InChIKey is VBIZXYKPDQZAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N8OS/c1-10-21-15(26-23-10)22-14(25)16(8-17)3-6-24(7-4-16)13-11-2-5-18-12(11)19-9-20-13/h2,5,9H,3-4,6-8,17H2,1H3,(H,18,19,20)(H,21,22,23,25).
What are the key properties of 4-(aminomethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
4-(aminomethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 372.46 g/mol, XLogP of 1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 24967491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).