1-[(5S)-3-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylethanone

C25H31N7O2S — CID 167341837

IUPAC1-[(5S)-3-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylethanone
SMILESCc1cnc(Nc2nc(NC3CC4CC[C@@H](C3)N4C(=O)CN3CCOCC3)nc3ccccc23)s1
InChIInChI=1S/C25H31N7O2S/c1-16-14-26-25(35-16)30-23-20-4-2-3-5-21(20)28-24(29-23)27-17-12-18-6-7-19(13-17)32(18)22(33)15-31-8-10-34-11-9-31/h2-5,14,17-19H,6-13,15H2,1H3,(H2,26,27,28,29,30)/t17?,18-,19?/m0/s1
InChIKeyAWESXMDNAUGPMJ-XBMUEBEBSA-N
MW493.64 g/mol
LogP3.40
Rot. Bonds6

About 1-[(5S)-3-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylethanone

1-[(5S)-3-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylethanone (PubChem CID 167341837) has the molecular formula C25H31N7O2S and a molecular weight of 493.64 g/mol. Its IUPAC name is 1-[(5S)-3-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-[(5S)-3-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylethanone
PubChem CID167341837
Molecular FormulaC25H31N7O2S
Molecular Weight493.64 g/mol
Exact Mass493.23
IUPAC Name1-[(5S)-3-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylethanone
SMILESCc1cnc(Nc2nc(NC3CC4CC[C@@H](C3)N4C(=O)CN3CCOCC3)nc3ccccc23)s1
InChIInChI=1S/C25H31N7O2S/c1-16-14-26-25(35-16)30-23-20-4-2-3-5-21(20)28-24(29-23)27-17-12-18-6-7-19(13-17)32(18)22(33)15-31-8-10-34-11-9-31/h2-5,14,17-19H,6-13,15H2,1H3,(H2,26,27,28,29,30)/t17?,18-,19?/m0/s1
InChIKeyAWESXMDNAUGPMJ-XBMUEBEBSA-N
XLogP3.40
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.64
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[(5S)-3-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylethanone with MolForge

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Related Compounds

3-[3-[[4-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 146645291
1-[3-[[7-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-2-piperidin-1-ylethanone
CID 166770011
1-[(3S)-3-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-(morpholin-4-ylmethyl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 152587476
2-N-(2,6-diethylpiperidin-4-yl)-7-methoxy-4-N-(5-methyl-1,3-thiazol-2-yl)quinazoline-2,4-diamine
CID 146644995
3-[(1R,5S)-3-[[7-[(5-methyl-1,3-thiazol-2-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 146645176
1-(azepan-1-yl)-2-[2-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]morpholin-4-yl]ethanone
CID 155985048
1-[2,6-diethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]piperidin-1-yl]-2-(dimethylamino)ethanone
CID 146644999
2-(dimethylamino)-1-[(1R,5S)-3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone
CID 167341871
N-cyclododecyl-2-(morpholin-4-ylmethyl)quinazolin-4-amine
CID 21004205
3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 166770000
2-amino-1-[(2R)-2-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone
CID 95842802
3-[3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-morpholin-4-ylquinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 166770094

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-3-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylethanone?
The IUPAC name of 1-[(5S)-3-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylethanone (CID 167341837) is 1-[(5S)-3-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylethanone.
What is the SMILES notation for 1-[(5S)-3-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylethanone?
The canonical SMILES for 1-[(5S)-3-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylethanone is Cc1cnc(Nc2nc(NC3CC4CC[C@@H](C3)N4C(=O)CN3CCOCC3)nc3ccccc23)s1.
What is the InChIKey of 1-[(5S)-3-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylethanone?
The InChIKey is AWESXMDNAUGPMJ-XBMUEBEBSA-N. The full InChI is InChI=1S/C25H31N7O2S/c1-16-14-26-25(35-16)30-23-20-4-2-3-5-21(20)28-24(29-23)27-17-12-18-6-7-19(13-17)32(18)22(33)15-31-8-10-34-11-9-31/h2-5,14,17-19H,6-13,15H2,1H3,(H2,26,27,28,29,30)/t17?,18-,19?/m0/s1.
What are the key properties of 1-[(5S)-3-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylethanone?
1-[(5S)-3-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylethanone has a molecular weight of 493.64 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-3-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 167341837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).