3-amino-N-[4-[[2-[4-[5-amino-6-[[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethoxy-ethylphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide

C45H50N8O10P2S2 — CID 156817015

IUPAC3-amino-N-[4-[[2-[4-[5-amino-6-[[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethoxy-ethylphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
SMILESCCOP(=O)(CC)CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(CCOP(=O)(CC)CS(=O)(=O)c4ccc(NC(=O)c5nc(-c6ccc(C)cc6)cnc5N)cc4)cc3)cnc2N)cc1
InChIInChI=1S/C45H50N8O10P2S2/c1-5-62-64(56,6-2)28-66(58,59)36-20-16-34(17-21-36)51-45(55)41-43(47)49-27-39(53-41)33-14-10-31(11-15-33)24-25-63-65(57,7-3)29-67(60,61)37-22-18-35(19-23-37)50-44(54)40-42(46)48-26-38(52-40)32-12-8-30(4)9-13-32/h8-23,26-27H,5-7,24-25,28-29H2,1-4H3,(H2,46,48)(H2,47,49)(H,50,54)(H,51,55)
InChIKeyFPLXBRMSWLYSOR-UHFFFAOYSA-N
MW989.02 g/mol
LogP7.93
Rot. Bonds20

About 3-amino-N-[4-[[2-[4-[5-amino-6-[[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethoxy-ethylphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide

3-amino-N-[4-[[2-[4-[5-amino-6-[[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethoxy-ethylphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide (PubChem CID 156817015) has the molecular formula C45H50N8O10P2S2 and a molecular weight of 989.02 g/mol. Its IUPAC name is 3-amino-N-[4-[[2-[4-[5-amino-6-[[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethoxy-ethylphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-[[2-[4-[5-amino-6-[[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethoxy-ethylphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
PubChem CID156817015
Molecular FormulaC45H50N8O10P2S2
Molecular Weight989.02 g/mol
Exact Mass988.26
IUPAC Name3-amino-N-[4-[[2-[4-[5-amino-6-[[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethoxy-ethylphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
SMILESCCOP(=O)(CC)CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(CCOP(=O)(CC)CS(=O)(=O)c4ccc(NC(=O)c5nc(-c6ccc(C)cc6)cnc5N)cc4)cc3)cnc2N)cc1
InChIInChI=1S/C45H50N8O10P2S2/c1-5-62-64(56,6-2)28-66(58,59)36-20-16-34(17-21-36)51-45(55)41-43(47)49-27-39(53-41)33-14-10-31(11-15-33)24-25-63-65(57,7-3)29-67(60,61)37-22-18-35(19-23-37)50-44(54)40-42(46)48-26-38(52-40)32-12-8-30(4)9-13-32/h8-23,26-27H,5-7,24-25,28-29H2,1-4H3,(H2,46,48)(H2,47,49)(H,50,54)(H,51,55)
InChIKeyFPLXBRMSWLYSOR-UHFFFAOYSA-N
XLogP7.93
TPSA282.68 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.02
LogP ≤ 57.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[[2-[4-[5-amino-6-[[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethoxy-ethylphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[4-[[2-[4-[5-amino-6-[[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethoxy-ethylphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide (CID 156817015) is 3-amino-N-[4-[[2-[4-[5-amino-6-[[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethoxy-ethylphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-[[2-[4-[5-amino-6-[[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethoxy-ethylphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-[[2-[4-[5-amino-6-[[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethoxy-ethylphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide is CCOP(=O)(CC)CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(CCOP(=O)(CC)CS(=O)(=O)c4ccc(NC(=O)c5nc(-c6ccc(C)cc6)cnc5N)cc4)cc3)cnc2N)cc1.
What is the InChIKey of 3-amino-N-[4-[[2-[4-[5-amino-6-[[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethoxy-ethylphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?
The InChIKey is FPLXBRMSWLYSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50N8O10P2S2/c1-5-62-64(56,6-2)28-66(58,59)36-20-16-34(17-21-36)51-45(55)41-43(47)49-27-39(53-41)33-14-10-31(11-15-33)24-25-63-65(57,7-3)29-67(60,61)37-22-18-35(19-23-37)50-44(54)40-42(46)48-26-38(52-40)32-12-8-30(4)9-13-32/h8-23,26-27H,5-7,24-25,28-29H2,1-4H3,(H2,46,48)(H2,47,49)(H,50,54)(H,51,55).
What are the key properties of 3-amino-N-[4-[[2-[4-[5-amino-6-[[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethoxy-ethylphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?
3-amino-N-[4-[[2-[4-[5-amino-6-[[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethoxy-ethylphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide has a molecular weight of 989.02 g/mol, XLogP of 7.93, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[[2-[4-[5-amino-6-[[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethoxy-ethylphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 156817015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).