(3S)-N-tert-butyl-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-sulfinamide

C21H27ClFN7OS — CID 90161794

IUPAC(3S)-N-tert-butyl-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-sulfinamide
SMILESCC(C)(C)NS(=O)N1CCC[C@@H](CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIInChI=1S/C21H27ClFN7OS/c1-21(2,3)29-32(31)30-6-4-5-13(12-30)8-24-20-17(23)11-27-19(28-20)16-10-26-18-15(16)7-14(22)9-25-18/h7,9-11,13,29H,4-6,8,12H2,1-3H3,(H,25,26)(H,24,27,28)/t13-,32?/m0/s1
InChIKeyFKQJOQVLEAJPBT-PCKTVCENSA-N
MW480.01 g/mol
LogP3.90
Rot. Bonds6

About (3S)-N-tert-butyl-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-sulfinamide

(3S)-N-tert-butyl-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-sulfinamide (PubChem CID 90161794) has the molecular formula C21H27ClFN7OS and a molecular weight of 480.01 g/mol. Its IUPAC name is (3S)-N-tert-butyl-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-sulfinamide.

Molecular Properties

Compound Name(3S)-N-tert-butyl-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-sulfinamide
PubChem CID90161794
Molecular FormulaC21H27ClFN7OS
Molecular Weight480.01 g/mol
Exact Mass479.17
IUPAC Name(3S)-N-tert-butyl-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-sulfinamide
SMILESCC(C)(C)NS(=O)N1CCC[C@@H](CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIInChI=1S/C21H27ClFN7OS/c1-21(2,3)29-32(31)30-6-4-5-13(12-30)8-24-20-17(23)11-27-19(28-20)16-10-26-18-15(16)7-14(22)9-25-18/h7,9-11,13,29H,4-6,8,12H2,1-3H3,(H,25,26)(H,24,27,28)/t13-,32?/m0/s1
InChIKeyFKQJOQVLEAJPBT-PCKTVCENSA-N
XLogP3.90
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.01
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-N-tert-butyl-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-sulfinamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-tert-butyl-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-sulfinamide?
The IUPAC name of (3S)-N-tert-butyl-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-sulfinamide (CID 90161794) is (3S)-N-tert-butyl-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-sulfinamide.
What is the SMILES notation for (3S)-N-tert-butyl-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-sulfinamide?
The canonical SMILES for (3S)-N-tert-butyl-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-sulfinamide is CC(C)(C)NS(=O)N1CCC[C@@H](CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.
What is the InChIKey of (3S)-N-tert-butyl-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-sulfinamide?
The InChIKey is FKQJOQVLEAJPBT-PCKTVCENSA-N. The full InChI is InChI=1S/C21H27ClFN7OS/c1-21(2,3)29-32(31)30-6-4-5-13(12-30)8-24-20-17(23)11-27-19(28-20)16-10-26-18-15(16)7-14(22)9-25-18/h7,9-11,13,29H,4-6,8,12H2,1-3H3,(H,25,26)(H,24,27,28)/t13-,32?/m0/s1.
What are the key properties of (3S)-N-tert-butyl-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-sulfinamide?
(3S)-N-tert-butyl-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-sulfinamide has a molecular weight of 480.01 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-tert-butyl-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-sulfinamide is sourced from PubChem (CID 90161794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).