2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]-3-ethynylbenzenesulfonyl fluoride

C21H25F3N6O2S — CID 170069652

IUPAC2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]-3-ethynylbenzenesulfonyl fluoride
SMILESC#Cc1cccc(S(=O)(=O)F)c1CN(N)c1nc(C(C)(C)C)nc(N2CCC(F)(F)C2)c1N
InChIInChI=1S/C21H25F3N6O2S/c1-5-13-7-6-8-15(33(24,31)32)14(13)11-30(26)18-16(25)17(27-19(28-18)20(2,3)4)29-10-9-21(22,23)12-29/h1,6-8H,9-12,25-26H2,2-4H3
InChIKeyLNFMSZJFTTZLBN-UHFFFAOYSA-N
MW482.53 g/mol
LogP2.72
Rot. Bonds5

About 2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]-3-ethynylbenzenesulfonyl fluoride

2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]-3-ethynylbenzenesulfonyl fluoride (PubChem CID 170069652) has the molecular formula C21H25F3N6O2S and a molecular weight of 482.53 g/mol. Its IUPAC name is 2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]-3-ethynylbenzenesulfonyl fluoride.

Molecular Properties

Compound Name2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]-3-ethynylbenzenesulfonyl fluoride
PubChem CID170069652
Molecular FormulaC21H25F3N6O2S
Molecular Weight482.53 g/mol
Exact Mass482.17
IUPAC Name2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]-3-ethynylbenzenesulfonyl fluoride
SMILESC#Cc1cccc(S(=O)(=O)F)c1CN(N)c1nc(C(C)(C)C)nc(N2CCC(F)(F)C2)c1N
InChIInChI=1S/C21H25F3N6O2S/c1-5-13-7-6-8-15(33(24,31)32)14(13)11-30(26)18-16(25)17(27-19(28-18)20(2,3)4)29-10-9-21(22,23)12-29/h1,6-8H,9-12,25-26H2,2-4H3
InChIKeyLNFMSZJFTTZLBN-UHFFFAOYSA-N
XLogP2.72
TPSA118.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]-3-ethynylbenzenesulfonyl fluoride?
The IUPAC name of 2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]-3-ethynylbenzenesulfonyl fluoride (CID 170069652) is 2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]-3-ethynylbenzenesulfonyl fluoride.
What is the SMILES notation for 2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]-3-ethynylbenzenesulfonyl fluoride?
The canonical SMILES for 2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]-3-ethynylbenzenesulfonyl fluoride is C#Cc1cccc(S(=O)(=O)F)c1CN(N)c1nc(C(C)(C)C)nc(N2CCC(F)(F)C2)c1N.
What is the InChIKey of 2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]-3-ethynylbenzenesulfonyl fluoride?
The InChIKey is LNFMSZJFTTZLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6O2S/c1-5-13-7-6-8-15(33(24,31)32)14(13)11-30(26)18-16(25)17(27-19(28-18)20(2,3)4)29-10-9-21(22,23)12-29/h1,6-8H,9-12,25-26H2,2-4H3.
What are the key properties of 2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]-3-ethynylbenzenesulfonyl fluoride?
2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]-3-ethynylbenzenesulfonyl fluoride has a molecular weight of 482.53 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-[5-amino-2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]amino]methyl]-3-ethynylbenzenesulfonyl fluoride is sourced from PubChem (CID 170069652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).