4-[(1R)-1-[[6-[2-(1H-imidazol-5-yl)ethynyl]-4-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide

C24H23N7O3S — CID 58275493

IUPAC4-[(1R)-1-[[6-[2-(1H-imidazol-5-yl)ethynyl]-4-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
SMILESC[C@@H](Nc1nc(OC2(C)CC2)c2nc(C#Cc3cnc[nH]3)ccc2n1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C24H23N7O3S/c1-15(16-3-8-19(9-4-16)35(25,32)33)28-23-30-20-10-7-17(5-6-18-13-26-14-27-18)29-21(20)22(31-23)34-24(2)11-12-24/h3-4,7-10,13-15H,11-12H2,1-2H3,(H,26,27)(H2,25,32,33)(H,28,30,31)/t15-/m1/s1
InChIKeyGPQMMJHTVABEKS-OAHLLOKOSA-N
MW489.56 g/mol
LogP2.90
Rot. Bonds6

About 4-[(1R)-1-[[6-[2-(1H-imidazol-5-yl)ethynyl]-4-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide

4-[(1R)-1-[[6-[2-(1H-imidazol-5-yl)ethynyl]-4-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (PubChem CID 58275493) has the molecular formula C24H23N7O3S and a molecular weight of 489.56 g/mol. Its IUPAC name is 4-[(1R)-1-[[6-[2-(1H-imidazol-5-yl)ethynyl]-4-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(1R)-1-[[6-[2-(1H-imidazol-5-yl)ethynyl]-4-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
PubChem CID58275493
Molecular FormulaC24H23N7O3S
Molecular Weight489.56 g/mol
Exact Mass489.16
IUPAC Name4-[(1R)-1-[[6-[2-(1H-imidazol-5-yl)ethynyl]-4-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
SMILESC[C@@H](Nc1nc(OC2(C)CC2)c2nc(C#Cc3cnc[nH]3)ccc2n1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C24H23N7O3S/c1-15(16-3-8-19(9-4-16)35(25,32)33)28-23-30-20-10-7-17(5-6-18-13-26-14-27-18)29-21(20)22(31-23)34-24(2)11-12-24/h3-4,7-10,13-15H,11-12H2,1-2H3,(H,26,27)(H2,25,32,33)(H,28,30,31)/t15-/m1/s1
InChIKeyGPQMMJHTVABEKS-OAHLLOKOSA-N
XLogP2.90
TPSA148.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(1H-imidazol-5-yl)ethynyl]-4-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[(1R)-1-[[6-[2-(1H-imidazol-5-yl)ethynyl]-4-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (CID 58275493) is 4-[(1R)-1-[[6-[2-(1H-imidazol-5-yl)ethynyl]-4-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[(1R)-1-[[6-[2-(1H-imidazol-5-yl)ethynyl]-4-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[(1R)-1-[[6-[2-(1H-imidazol-5-yl)ethynyl]-4-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is C[C@@H](Nc1nc(OC2(C)CC2)c2nc(C#Cc3cnc[nH]3)ccc2n1)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[(1R)-1-[[6-[2-(1H-imidazol-5-yl)ethynyl]-4-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is GPQMMJHTVABEKS-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H23N7O3S/c1-15(16-3-8-19(9-4-16)35(25,32)33)28-23-30-20-10-7-17(5-6-18-13-26-14-27-18)29-21(20)22(31-23)34-24(2)11-12-24/h3-4,7-10,13-15H,11-12H2,1-2H3,(H,26,27)(H2,25,32,33)(H,28,30,31)/t15-/m1/s1.
What are the key properties of 4-[(1R)-1-[[6-[2-(1H-imidazol-5-yl)ethynyl]-4-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
4-[(1R)-1-[[6-[2-(1H-imidazol-5-yl)ethynyl]-4-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 489.56 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[[6-[2-(1H-imidazol-5-yl)ethynyl]-4-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 58275493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).