2-amino-N-[[6-[4-[2-[6-[2-[[(2-amino-8-fluoroquinazoline-4-carbonyl)amino]methyl]-3-pyridinyl]-3-pyridinyl]ethyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]-8-fluoroquinazoline-4-carboxamide

C40H30F2N12O2S — CID 145133910

IUPAC2-amino-N-[[6-[4-[2-[6-[2-[[(2-amino-8-fluoroquinazoline-4-carbonyl)amino]methyl]-3-pyridinyl]-3-pyridinyl]ethyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]-8-fluoroquinazoline-4-carboxamide
SMILESNc1nc(C(=O)NCc2cccc(-c3nc(CCc4ccc(-c5cccnc5CNC(=O)c5nc(N)nc6c(F)cccc56)nc4)cs3)n2)c2cccc(F)c2n1
InChIInChI=1S/C40H30F2N12O2S/c41-27-9-2-6-25-32(27)51-39(43)53-34(25)36(55)47-18-22-5-1-11-30(49-22)38-50-23(20-57-38)14-12-21-13-15-29(46-17-21)24-8-4-16-45-31(24)19-48-37(56)35-26-7-3-10-28(42)33(26)52-40(44)54-35/h1-11,13,15-17,20H,12,14,18-19H2,(H,47,55)(H,48,56)(H2,43,51,53)(H2,44,52,54)
InChIKeyARDODHPYQIUNGK-UHFFFAOYSA-N
MW780.83 g/mol
LogP5.64
Rot. Bonds11

About 2-amino-N-[[6-[4-[2-[6-[2-[[(2-amino-8-fluoroquinazoline-4-carbonyl)amino]methyl]-3-pyridinyl]-3-pyridinyl]ethyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]-8-fluoroquinazoline-4-carboxamide

2-amino-N-[[6-[4-[2-[6-[2-[[(2-amino-8-fluoroquinazoline-4-carbonyl)amino]methyl]-3-pyridinyl]-3-pyridinyl]ethyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]-8-fluoroquinazoline-4-carboxamide (PubChem CID 145133910) has the molecular formula C40H30F2N12O2S and a molecular weight of 780.83 g/mol. Its IUPAC name is 2-amino-N-[[6-[4-[2-[6-[2-[[(2-amino-8-fluoroquinazoline-4-carbonyl)amino]methyl]-3-pyridinyl]-3-pyridinyl]ethyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]-8-fluoroquinazoline-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-[[6-[4-[2-[6-[2-[[(2-amino-8-fluoroquinazoline-4-carbonyl)amino]methyl]-3-pyridinyl]-3-pyridinyl]ethyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]-8-fluoroquinazoline-4-carboxamide
PubChem CID145133910
Molecular FormulaC40H30F2N12O2S
Molecular Weight780.83 g/mol
Exact Mass780.23
IUPAC Name2-amino-N-[[6-[4-[2-[6-[2-[[(2-amino-8-fluoroquinazoline-4-carbonyl)amino]methyl]-3-pyridinyl]-3-pyridinyl]ethyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]-8-fluoroquinazoline-4-carboxamide
SMILESNc1nc(C(=O)NCc2cccc(-c3nc(CCc4ccc(-c5cccnc5CNC(=O)c5nc(N)nc6c(F)cccc56)nc4)cs3)n2)c2cccc(F)c2n1
InChIInChI=1S/C40H30F2N12O2S/c41-27-9-2-6-25-32(27)51-39(43)53-34(25)36(55)47-18-22-5-1-11-30(49-22)38-50-23(20-57-38)14-12-21-13-15-29(46-17-21)24-8-4-16-45-31(24)19-48-37(56)35-26-7-3-10-28(42)33(26)52-40(44)54-35/h1-11,13,15-17,20H,12,14,18-19H2,(H,47,55)(H,48,56)(H2,43,51,53)(H2,44,52,54)
InChIKeyARDODHPYQIUNGK-UHFFFAOYSA-N
XLogP5.64
TPSA213.36 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.83
LogP ≤ 55.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 2-amino-N-[[6-[4-[2-[6-[2-[[(2-amino-8-fluoroquinazoline-4-carbonyl)amino]methyl]-3-pyridinyl]-3-pyridinyl]ethyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]-8-fluoroquinazoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]quinoline-2-carboxamide
CID 25232345
US10138212, Example 82
CID 122444948
US10030016, Example 6.8
CID 68160516
US10030016, Example 6.7
CID 68160610
US10030016, Example 6.9
CID 68161020
US10030016, Example 7.1
CID 68161602
US10138212, Example 69
CID 122445011
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[2-methyl-5-(6-methylpyridin-2-yl)-1,3-thiazol-4-yl]methanone
CID 130341798
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[2-methyl-5-(3-methylpyridin-2-yl)-1,3-thiazol-4-yl]methanone
CID 130341810
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[2-methyl-5-(5-methylpyridin-2-yl)-1,3-thiazol-4-yl]methanone
CID 130341811
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-(5-fluoropyridin-2-yl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 130341812
N-[(1-benzylpiperidin-4-yl)methyl]-2-[(5-fluoro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxamide
CID 137539323

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[6-[4-[2-[6-[2-[[(2-amino-8-fluoroquinazoline-4-carbonyl)amino]methyl]-3-pyridinyl]-3-pyridinyl]ethyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]-8-fluoroquinazoline-4-carboxamide?
The IUPAC name of 2-amino-N-[[6-[4-[2-[6-[2-[[(2-amino-8-fluoroquinazoline-4-carbonyl)amino]methyl]-3-pyridinyl]-3-pyridinyl]ethyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]-8-fluoroquinazoline-4-carboxamide (CID 145133910) is 2-amino-N-[[6-[4-[2-[6-[2-[[(2-amino-8-fluoroquinazoline-4-carbonyl)amino]methyl]-3-pyridinyl]-3-pyridinyl]ethyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]-8-fluoroquinazoline-4-carboxamide.
What is the SMILES notation for 2-amino-N-[[6-[4-[2-[6-[2-[[(2-amino-8-fluoroquinazoline-4-carbonyl)amino]methyl]-3-pyridinyl]-3-pyridinyl]ethyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]-8-fluoroquinazoline-4-carboxamide?
The canonical SMILES for 2-amino-N-[[6-[4-[2-[6-[2-[[(2-amino-8-fluoroquinazoline-4-carbonyl)amino]methyl]-3-pyridinyl]-3-pyridinyl]ethyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]-8-fluoroquinazoline-4-carboxamide is Nc1nc(C(=O)NCc2cccc(-c3nc(CCc4ccc(-c5cccnc5CNC(=O)c5nc(N)nc6c(F)cccc56)nc4)cs3)n2)c2cccc(F)c2n1.
What is the InChIKey of 2-amino-N-[[6-[4-[2-[6-[2-[[(2-amino-8-fluoroquinazoline-4-carbonyl)amino]methyl]-3-pyridinyl]-3-pyridinyl]ethyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]-8-fluoroquinazoline-4-carboxamide?
The InChIKey is ARDODHPYQIUNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30F2N12O2S/c41-27-9-2-6-25-32(27)51-39(43)53-34(25)36(55)47-18-22-5-1-11-30(49-22)38-50-23(20-57-38)14-12-21-13-15-29(46-17-21)24-8-4-16-45-31(24)19-48-37(56)35-26-7-3-10-28(42)33(26)52-40(44)54-35/h1-11,13,15-17,20H,12,14,18-19H2,(H,47,55)(H,48,56)(H2,43,51,53)(H2,44,52,54).
What are the key properties of 2-amino-N-[[6-[4-[2-[6-[2-[[(2-amino-8-fluoroquinazoline-4-carbonyl)amino]methyl]-3-pyridinyl]-3-pyridinyl]ethyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]-8-fluoroquinazoline-4-carboxamide?
2-amino-N-[[6-[4-[2-[6-[2-[[(2-amino-8-fluoroquinazoline-4-carbonyl)amino]methyl]-3-pyridinyl]-3-pyridinyl]ethyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]-8-fluoroquinazoline-4-carboxamide has a molecular weight of 780.83 g/mol, XLogP of 5.64, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[6-[4-[2-[6-[2-[[(2-amino-8-fluoroquinazoline-4-carbonyl)amino]methyl]-3-pyridinyl]-3-pyridinyl]ethyl]-1,3-thiazol-2-yl]-2-pyridinyl]methyl]-8-fluoroquinazoline-4-carboxamide is sourced from PubChem (CID 145133910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).