2-amino-1-[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide

C34H30N10O2 — CID 118402526

IUPAC2-amino-1-[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-n3c(N)c(C(N)=O)c4nc5ccccc5nc43)cc2)n(-c2ccc3ncccc3c2)n1
InChIInChI=1S/C34H30N10O2/c1-34(2,3)26-18-27(44(42-26)22-14-15-23-19(17-22)7-6-16-37-23)41-33(46)38-20-10-12-21(13-11-20)43-30(35)28(31(36)45)29-32(43)40-25-9-5-4-8-24(25)39-29/h4-18H,35H2,1-3H3,(H2,36,45)(H2,38,41,46)
InChIKeyCCNDYGMHSHSKIW-UHFFFAOYSA-N
MW610.68 g/mol
LogP5.93
Rot. Bonds5

About 2-amino-1-[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-1-[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 118402526) has the molecular formula C34H30N10O2 and a molecular weight of 610.68 g/mol. Its IUPAC name is 2-amino-1-[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-1-[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID118402526
Molecular FormulaC34H30N10O2
Molecular Weight610.68 g/mol
Exact Mass610.26
IUPAC Name2-amino-1-[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-n3c(N)c(C(N)=O)c4nc5ccccc5nc43)cc2)n(-c2ccc3ncccc3c2)n1
InChIInChI=1S/C34H30N10O2/c1-34(2,3)26-18-27(44(42-26)22-14-15-23-19(17-22)7-6-16-37-23)41-33(46)38-20-10-12-21(13-11-20)43-30(35)28(31(36)45)29-32(43)40-25-9-5-4-8-24(25)39-29/h4-18H,35H2,1-3H3,(H2,36,45)(H2,38,41,46)
InChIKeyCCNDYGMHSHSKIW-UHFFFAOYSA-N
XLogP5.93
TPSA171.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.68
LogP ≤ 55.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-1-[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 118402526) is 2-amino-1-[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-1-[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-1-[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide is CC(C)(C)c1cc(NC(=O)Nc2ccc(-n3c(N)c(C(N)=O)c4nc5ccccc5nc43)cc2)n(-c2ccc3ncccc3c2)n1.
What is the InChIKey of 2-amino-1-[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is CCNDYGMHSHSKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N10O2/c1-34(2,3)26-18-27(44(42-26)22-14-15-23-19(17-22)7-6-16-37-23)41-33(46)38-20-10-12-21(13-11-20)43-30(35)28(31(36)45)29-32(43)40-25-9-5-4-8-24(25)39-29/h4-18H,35H2,1-3H3,(H2,36,45)(H2,38,41,46).
What are the key properties of 2-amino-1-[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-1-[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 610.68 g/mol, XLogP of 5.93, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 118402526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).