4-[(1R)-1-[[6-(2-cyclopropylethynyl)-4-ethoxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide

C22H23N5O3S — CID 58275528

IUPAC4-[(1R)-1-[[6-(2-cyclopropylethynyl)-4-ethoxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
SMILESCCOc1nc(N[C@H](C)c2ccc(S(N)(=O)=O)cc2)nc2ccc(C#CC3CC3)nc12
InChIInChI=1S/C22H23N5O3S/c1-3-30-21-20-19(13-10-17(25-20)9-6-15-4-5-15)26-22(27-21)24-14(2)16-7-11-18(12-8-16)31(23,28)29/h7-8,10-15H,3-5H2,1-2H3,(H2,23,28,29)(H,24,26,27)/t14-/m1/s1
InChIKeyZBMJSPOWRTYNQC-CQSZACIVSA-N
MW437.53 g/mol
LogP3.01
Rot. Bonds6

About 4-[(1R)-1-[[6-(2-cyclopropylethynyl)-4-ethoxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide

4-[(1R)-1-[[6-(2-cyclopropylethynyl)-4-ethoxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (PubChem CID 58275528) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 4-[(1R)-1-[[6-(2-cyclopropylethynyl)-4-ethoxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(1R)-1-[[6-(2-cyclopropylethynyl)-4-ethoxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
PubChem CID58275528
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name4-[(1R)-1-[[6-(2-cyclopropylethynyl)-4-ethoxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
SMILESCCOc1nc(N[C@H](C)c2ccc(S(N)(=O)=O)cc2)nc2ccc(C#CC3CC3)nc12
InChIInChI=1S/C22H23N5O3S/c1-3-30-21-20-19(13-10-17(25-20)9-6-15-4-5-15)26-22(27-21)24-14(2)16-7-11-18(12-8-16)31(23,28)29/h7-8,10-15H,3-5H2,1-2H3,(H2,23,28,29)(H,24,26,27)/t14-/m1/s1
InChIKeyZBMJSPOWRTYNQC-CQSZACIVSA-N
XLogP3.01
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[[6-(2-cyclopropylethynyl)-4-ethoxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[(1R)-1-[[6-(2-cyclopropylethynyl)-4-ethoxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (CID 58275528) is 4-[(1R)-1-[[6-(2-cyclopropylethynyl)-4-ethoxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[(1R)-1-[[6-(2-cyclopropylethynyl)-4-ethoxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[(1R)-1-[[6-(2-cyclopropylethynyl)-4-ethoxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is CCOc1nc(N[C@H](C)c2ccc(S(N)(=O)=O)cc2)nc2ccc(C#CC3CC3)nc12.
What is the InChIKey of 4-[(1R)-1-[[6-(2-cyclopropylethynyl)-4-ethoxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is ZBMJSPOWRTYNQC-CQSZACIVSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-3-30-21-20-19(13-10-17(25-20)9-6-15-4-5-15)26-22(27-21)24-14(2)16-7-11-18(12-8-16)31(23,28)29/h7-8,10-15H,3-5H2,1-2H3,(H2,23,28,29)(H,24,26,27)/t14-/m1/s1.
What are the key properties of 4-[(1R)-1-[[6-(2-cyclopropylethynyl)-4-ethoxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
4-[(1R)-1-[[6-(2-cyclopropylethynyl)-4-ethoxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 437.53 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[[6-(2-cyclopropylethynyl)-4-ethoxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 58275528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).