N-[(1S)-2-amino-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide

C29H29N7O2S — CID 58770878

IUPACN-[(1S)-2-amino-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide
SMILESCC(C)(C)c1ccc2nc3sc(C(=O)N[C@H](CN)c4cccc(NC(=O)c5nccnc5N)c4)cc3cc2c1
InChIInChI=1S/C29H29N7O2S/c1-29(2,3)19-7-8-21-17(12-19)11-18-14-23(39-28(18)36-21)26(37)35-22(15-30)16-5-4-6-20(13-16)34-27(38)24-25(31)33-10-9-32-24/h4-14,22H,15,30H2,1-3H3,(H2,31,33)(H,34,38)(H,35,37)/t22-/m1/s1
InChIKeyUHPZOLCVINOKGM-JOCHJYFZSA-N
MW539.67 g/mol
LogP4.80
Rot. Bonds6

About N-[(1S)-2-amino-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide

N-[(1S)-2-amino-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide (PubChem CID 58770878) has the molecular formula C29H29N7O2S and a molecular weight of 539.67 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-amino-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide
PubChem CID58770878
Molecular FormulaC29H29N7O2S
Molecular Weight539.67 g/mol
Exact Mass539.21
IUPAC NameN-[(1S)-2-amino-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide
SMILESCC(C)(C)c1ccc2nc3sc(C(=O)N[C@H](CN)c4cccc(NC(=O)c5nccnc5N)c4)cc3cc2c1
InChIInChI=1S/C29H29N7O2S/c1-29(2,3)19-7-8-21-17(12-19)11-18-14-23(39-28(18)36-21)26(37)35-22(15-30)16-5-4-6-20(13-16)34-27(38)24-25(31)33-10-9-32-24/h4-14,22H,15,30H2,1-3H3,(H2,31,33)(H,34,38)(H,35,37)/t22-/m1/s1
InChIKeyUHPZOLCVINOKGM-JOCHJYFZSA-N
XLogP4.80
TPSA148.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.67
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[(2S,3R)-3-methyl-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 70690041
N-[[(2S,3S)-3-methyl-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 70694255
6-Benzothiazolecarboxamide, N-[2-[(2-naphthalenylmethyl)amino]ethyl]-2-[(pyrazinylcarbonyl)amino]-
CID 5274803
(S)-2-(1H-indol-5-yl)-4-(piperidin-3-ylamino)thieno[3,2-c]pyridine-7-carboxamide
CID 52941254
(S)-4-(piperidin-3-ylamino)-2-(quinolin-3-yl)thieno[3,2-c]pyridine-7-carboxamide
CID 52941316
(S)-4-(piperidin-3-ylamino)-2-(quinolin-6-yl)thieno[3,2-c]pyridine-7-carboxamide
CID 52941333
(S)-2-(1-methyl-1H-indol-5-yl)-4-(piperidin-3-ylamino)thieno[3,2-c]pyridine-7-carboxamide
CID 52944963
N-[[(2S)-5-amino-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 70685891
US10030016, Example 3.77
CID 52932434
4-tert-butyl-N-[3-[(1R)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]phenyl]-1,3-thiazole-2-carboxamide
CID 66762830
US10030016, Example 8.4
CID 67086257
US10030016, Example 8.5.1
CID 67086322

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of N-[(1S)-2-amino-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide (CID 58770878) is N-[(1S)-2-amino-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for N-[(1S)-2-amino-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for N-[(1S)-2-amino-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide is CC(C)(C)c1ccc2nc3sc(C(=O)N[C@H](CN)c4cccc(NC(=O)c5nccnc5N)c4)cc3cc2c1.
What is the InChIKey of N-[(1S)-2-amino-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is UHPZOLCVINOKGM-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H29N7O2S/c1-29(2,3)19-7-8-21-17(12-19)11-18-14-23(39-28(18)36-21)26(37)35-22(15-30)16-5-4-6-20(13-16)34-27(38)24-25(31)33-10-9-32-24/h4-14,22H,15,30H2,1-3H3,(H2,31,33)(H,34,38)(H,35,37)/t22-/m1/s1.
What are the key properties of N-[(1S)-2-amino-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide?
N-[(1S)-2-amino-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 539.67 g/mol, XLogP of 4.80, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-amino-1-[3-[(3-aminopyrazine-2-carbonyl)amino]phenyl]ethyl]-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 58770878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).