2-[3-(cyclopropyloxymethyl)phenyl]-N-[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]-[1,3]thiazolo[5,4-c]pyridin-6-amine

C28H31N7OS — CID 170725457

IUPAC2-[3-(cyclopropyloxymethyl)phenyl]-N-[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]-[1,3]thiazolo[5,4-c]pyridin-6-amine
SMILESCCN1C[C@@H]2C[C@H]1CN2c1nc(C)cc(Nc2cc3nc(-c4cccc(COC5CC5)c4)sc3cn2)n1
InChIInChI=1S/C28H31N7OS/c1-3-34-14-21-11-20(34)15-35(21)28-30-17(2)9-26(33-28)32-25-12-23-24(13-29-25)37-27(31-23)19-6-4-5-18(10-19)16-36-22-7-8-22/h4-6,9-10,12-13,20-22H,3,7-8,11,14-16H2,1-2H3,(H,29,30,32,33)/t20-,21-/m0/s1
InChIKeyDTFAIGQNTQPESX-SFTDATJTSA-N
MW513.67 g/mol
LogP5.16
Rot. Bonds8

About 2-[3-(cyclopropyloxymethyl)phenyl]-N-[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]-[1,3]thiazolo[5,4-c]pyridin-6-amine

2-[3-(cyclopropyloxymethyl)phenyl]-N-[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]-[1,3]thiazolo[5,4-c]pyridin-6-amine (PubChem CID 170725457) has the molecular formula C28H31N7OS and a molecular weight of 513.67 g/mol. Its IUPAC name is 2-[3-(cyclopropyloxymethyl)phenyl]-N-[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]-[1,3]thiazolo[5,4-c]pyridin-6-amine.

Molecular Properties

Compound Name2-[3-(cyclopropyloxymethyl)phenyl]-N-[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]-[1,3]thiazolo[5,4-c]pyridin-6-amine
PubChem CID170725457
Molecular FormulaC28H31N7OS
Molecular Weight513.67 g/mol
Exact Mass513.23
IUPAC Name2-[3-(cyclopropyloxymethyl)phenyl]-N-[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]-[1,3]thiazolo[5,4-c]pyridin-6-amine
SMILESCCN1C[C@@H]2C[C@H]1CN2c1nc(C)cc(Nc2cc3nc(-c4cccc(COC5CC5)c4)sc3cn2)n1
InChIInChI=1S/C28H31N7OS/c1-3-34-14-21-11-20(34)15-35(21)28-30-17(2)9-26(33-28)32-25-12-23-24(13-29-25)37-27(31-23)19-6-4-5-18(10-19)16-36-22-7-8-22/h4-6,9-10,12-13,20-22H,3,7-8,11,14-16H2,1-2H3,(H,29,30,32,33)/t20-,21-/m0/s1
InChIKeyDTFAIGQNTQPESX-SFTDATJTSA-N
XLogP5.16
TPSA79.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.67
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[3-(cyclopropyloxymethyl)phenyl]-N-[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]-[1,3]thiazolo[5,4-c]pyridin-6-amine with MolForge

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Related Compounds

(2,2-dimethylpyrrolidin-1-yl)-[3-[6-[[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]methanone
CID 170725435
N-[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]-2-pyridin-3-yloxy-[1,3]thiazolo[5,4-c]pyridin-6-amine
CID 170725624
3-[6-[[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N-methyl-N-(oxan-3-ylmethyl)benzamide
CID 171430501
N-[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]-2-(1-phenylethoxy)-[1,3]thiazolo[5,4-c]pyridin-6-amine
CID 174225726
3-[6-[[2-[(1S,4S)-5-[2-(2-hydroxyethoxy)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N,N-dimethylbenzamide
CID 171430553
2-[(1S,4S)-5-[4-[[2-[2-[(3S)-3-methoxypyrrolidin-1-yl]-4-pyridinyl]-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]-6-methylpyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
CID 170725504
N,N-dimethyl-3-[6-[[6-methyl-2-[(1S,4S)-5-[[(3S)-oxolan-3-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzamide
CID 170725522
2-[1-(2-methoxyethyl)pyrazol-4-yl]-N-[6-methyl-2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]-[1,3]thiazolo[5,4-c]pyridin-6-amine
CID 170726251
[3-[6-[[2-[(1S,4S)-5-(2-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
CID 170725867
2-[(1S,4S)-5-[4-[[2-[2-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-4-pyridinyl]-[1,3]thiazolo[5,4-c]pyridin-6-yl]amino]-6-methylpyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
CID 171430533
N-[6-methyl-2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]-2-pyrazolo[1,5-a]pyridin-5-yl-[1,3]thiazolo[5,4-c]pyridin-6-amine
CID 170726122
2-[5-(methoxymethyl)-1-methylpyrazol-4-yl]-N-[6-methyl-2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]-[1,3]thiazolo[5,4-c]pyridin-6-amine
CID 170725322

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopropyloxymethyl)phenyl]-N-[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]-[1,3]thiazolo[5,4-c]pyridin-6-amine?
The IUPAC name of 2-[3-(cyclopropyloxymethyl)phenyl]-N-[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]-[1,3]thiazolo[5,4-c]pyridin-6-amine (CID 170725457) is 2-[3-(cyclopropyloxymethyl)phenyl]-N-[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]-[1,3]thiazolo[5,4-c]pyridin-6-amine.
What is the SMILES notation for 2-[3-(cyclopropyloxymethyl)phenyl]-N-[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]-[1,3]thiazolo[5,4-c]pyridin-6-amine?
The canonical SMILES for 2-[3-(cyclopropyloxymethyl)phenyl]-N-[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]-[1,3]thiazolo[5,4-c]pyridin-6-amine is CCN1C[C@@H]2C[C@H]1CN2c1nc(C)cc(Nc2cc3nc(-c4cccc(COC5CC5)c4)sc3cn2)n1.
What is the InChIKey of 2-[3-(cyclopropyloxymethyl)phenyl]-N-[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]-[1,3]thiazolo[5,4-c]pyridin-6-amine?
The InChIKey is DTFAIGQNTQPESX-SFTDATJTSA-N. The full InChI is InChI=1S/C28H31N7OS/c1-3-34-14-21-11-20(34)15-35(21)28-30-17(2)9-26(33-28)32-25-12-23-24(13-29-25)37-27(31-23)19-6-4-5-18(10-19)16-36-22-7-8-22/h4-6,9-10,12-13,20-22H,3,7-8,11,14-16H2,1-2H3,(H,29,30,32,33)/t20-,21-/m0/s1.
What are the key properties of 2-[3-(cyclopropyloxymethyl)phenyl]-N-[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]-[1,3]thiazolo[5,4-c]pyridin-6-amine?
2-[3-(cyclopropyloxymethyl)phenyl]-N-[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]-[1,3]thiazolo[5,4-c]pyridin-6-amine has a molecular weight of 513.67 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopropyloxymethyl)phenyl]-N-[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]-[1,3]thiazolo[5,4-c]pyridin-6-amine is sourced from PubChem (CID 170725457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).