N-[4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]oxan-4-amine

C22H29N5OS — CID 69051293

IUPACN-[4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]oxan-4-amine
SMILESCn1cc(-c2cn(S)c3ncc(C4CCC(NC5CCOCC5)CC4)cc23)cn1
InChIInChI=1S/C22H29N5OS/c1-26-13-17(12-24-26)21-14-27(29)22-20(21)10-16(11-23-22)15-2-4-18(5-3-15)25-19-6-8-28-9-7-19/h10-15,18-19,25,29H,2-9H2,1H3
InChIKeyPMYFZDXNQHCQPU-UHFFFAOYSA-N
MW411.58 g/mol
LogP3.92
Rot. Bonds4

About N-[4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]oxan-4-amine

N-[4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]oxan-4-amine (PubChem CID 69051293) has the molecular formula C22H29N5OS and a molecular weight of 411.58 g/mol. Its IUPAC name is N-[4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]oxan-4-amine.

Molecular Properties

Compound NameN-[4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]oxan-4-amine
PubChem CID69051293
Molecular FormulaC22H29N5OS
Molecular Weight411.58 g/mol
Exact Mass411.21
IUPAC NameN-[4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]oxan-4-amine
SMILESCn1cc(-c2cn(S)c3ncc(C4CCC(NC5CCOCC5)CC4)cc23)cn1
InChIInChI=1S/C22H29N5OS/c1-26-13-17(12-24-26)21-14-27(29)22-20(21)10-16(11-23-22)15-2-4-18(5-3-15)25-19-6-8-28-9-7-19/h10-15,18-19,25,29H,2-9H2,1H3
InChIKeyPMYFZDXNQHCQPU-UHFFFAOYSA-N
XLogP3.92
TPSA56.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.58
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]oxan-4-amine?
The IUPAC name of N-[4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]oxan-4-amine (CID 69051293) is N-[4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]oxan-4-amine.
What is the SMILES notation for N-[4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]oxan-4-amine?
The canonical SMILES for N-[4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]oxan-4-amine is Cn1cc(-c2cn(S)c3ncc(C4CCC(NC5CCOCC5)CC4)cc23)cn1.
What is the InChIKey of N-[4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]oxan-4-amine?
The InChIKey is PMYFZDXNQHCQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5OS/c1-26-13-17(12-24-26)21-14-27(29)22-20(21)10-16(11-23-22)15-2-4-18(5-3-15)25-19-6-8-28-9-7-19/h10-15,18-19,25,29H,2-9H2,1H3.
What are the key properties of N-[4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]oxan-4-amine?
N-[4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]oxan-4-amine has a molecular weight of 411.58 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]oxan-4-amine is sourced from PubChem (CID 69051293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).