2-[[amino-[3-amino-6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]methyl]benzenethiol

C20H27F2N5S — CID 145421160

IUPAC2-[[amino-[3-amino-6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]methyl]benzenethiol
SMILESCC(C)(C)c1cc(N2CCC(F)(F)C2)c(N)c(N(N)Cc2ccccc2S)n1
InChIInChI=1S/C20H27F2N5S/c1-19(2,3)16-10-14(26-9-8-20(21,22)12-26)17(23)18(25-16)27(24)11-13-6-4-5-7-15(13)28/h4-7,10,28H,8-9,11-12,23-24H2,1-3H3
InChIKeyTXNNUIVFTLLEDO-UHFFFAOYSA-N
MW407.53 g/mol
LogP3.98
Rot. Bonds4

About 2-[[amino-[3-amino-6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]methyl]benzenethiol

2-[[amino-[3-amino-6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]methyl]benzenethiol (PubChem CID 145421160) has the molecular formula C20H27F2N5S and a molecular weight of 407.53 g/mol. Its IUPAC name is 2-[[amino-[3-amino-6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]methyl]benzenethiol.

Molecular Properties

Compound Name2-[[amino-[3-amino-6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]methyl]benzenethiol
PubChem CID145421160
Molecular FormulaC20H27F2N5S
Molecular Weight407.53 g/mol
Exact Mass407.20
IUPAC Name2-[[amino-[3-amino-6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]methyl]benzenethiol
SMILESCC(C)(C)c1cc(N2CCC(F)(F)C2)c(N)c(N(N)Cc2ccccc2S)n1
InChIInChI=1S/C20H27F2N5S/c1-19(2,3)16-10-14(26-9-8-20(21,22)12-26)17(23)18(25-16)27(24)11-13-6-4-5-7-15(13)28/h4-7,10,28H,8-9,11-12,23-24H2,1-3H3
InChIKeyTXNNUIVFTLLEDO-UHFFFAOYSA-N
XLogP3.98
TPSA71.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[3-amino-6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]methyl]benzenethiol?
The IUPAC name of 2-[[amino-[3-amino-6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]methyl]benzenethiol (CID 145421160) is 2-[[amino-[3-amino-6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]methyl]benzenethiol.
What is the SMILES notation for 2-[[amino-[3-amino-6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]methyl]benzenethiol?
The canonical SMILES for 2-[[amino-[3-amino-6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]methyl]benzenethiol is CC(C)(C)c1cc(N2CCC(F)(F)C2)c(N)c(N(N)Cc2ccccc2S)n1.
What is the InChIKey of 2-[[amino-[3-amino-6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]methyl]benzenethiol?
The InChIKey is TXNNUIVFTLLEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N5S/c1-19(2,3)16-10-14(26-9-8-20(21,22)12-26)17(23)18(25-16)27(24)11-13-6-4-5-7-15(13)28/h4-7,10,28H,8-9,11-12,23-24H2,1-3H3.
What are the key properties of 2-[[amino-[3-amino-6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]methyl]benzenethiol?
2-[[amino-[3-amino-6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]methyl]benzenethiol has a molecular weight of 407.53 g/mol, XLogP of 3.98, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-[3-amino-6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]methyl]benzenethiol is sourced from PubChem (CID 145421160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).