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

C29H33FN8S — CID 170725956

IUPACN-[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]-2-[3-(4-fluoropiperidin-1-yl)phenyl]-[1,3]thiazolo[5,4-c]pyridin-6-amine
SMILESCCN1C[C@@H]2C[C@H]1CN2c1nc(C)cc(Nc2cc3nc(-c4cccc(N5CCC(F)CC5)c4)sc3cn2)n1
InChIInChI=1S/C29H33FN8S/c1-3-36-16-23-13-22(36)17-38(23)29-32-18(2)11-27(35-29)34-26-14-24-25(15-31-26)39-28(33-24)19-5-4-6-21(12-19)37-9-7-20(30)8-10-37/h4-6,11-12,14-15,20,22-23H,3,7-10,13,16-17H2,1-2H3,(H,31,32,34,35)/t22-,23-/m0/s1
InChIKeySRKLTGLDKRHOKP-GOTSBHOMSA-N
MW544.70 g/mol
LogP5.42
Rot. Bonds6

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

N-[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]-2-[3-(4-fluoropiperidin-1-yl)phenyl]-[1,3]thiazolo[5,4-c]pyridin-6-amine (PubChem CID 170725956) has the molecular formula C29H33FN8S and a molecular weight of 544.70 g/mol. Its IUPAC name is N-[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]-2-[3-(4-fluoropiperidin-1-yl)phenyl]-[1,3]thiazolo[5,4-c]pyridin-6-amine.

Molecular Properties

Compound NameN-[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]-2-[3-(4-fluoropiperidin-1-yl)phenyl]-[1,3]thiazolo[5,4-c]pyridin-6-amine
PubChem CID170725956
Molecular FormulaC29H33FN8S
Molecular Weight544.70 g/mol
Exact Mass544.25
IUPAC NameN-[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]-2-[3-(4-fluoropiperidin-1-yl)phenyl]-[1,3]thiazolo[5,4-c]pyridin-6-amine
SMILESCCN1C[C@@H]2C[C@H]1CN2c1nc(C)cc(Nc2cc3nc(-c4cccc(N5CCC(F)CC5)c4)sc3cn2)n1
InChIInChI=1S/C29H33FN8S/c1-3-36-16-23-13-22(36)17-38(23)29-32-18(2)11-27(35-29)34-26-14-24-25(15-31-26)39-28(33-24)19-5-4-6-21(12-19)37-9-7-20(30)8-10-37/h4-6,11-12,14-15,20,22-23H,3,7-10,13,16-17H2,1-2H3,(H,31,32,34,35)/t22-,23-/m0/s1
InChIKeySRKLTGLDKRHOKP-GOTSBHOMSA-N
XLogP5.42
TPSA73.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

Ulecaciclib
CID 126535127
12-methyl-4-phenyl-N-[2-(piperidin-1-yl)ethyl]-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20823975
4-(4-fluorophenyl)-12-methyl-N-[2-(piperidin-1-yl)ethyl]-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 25263294
N-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 2823823
N-(2-aminoethyl)-12-methyl-4-(pyridin-4-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093434
N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-pyridin-2-ylthieno[3,2-d]pyrimidin-2-amine
CID 164616904
N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-pyridin-3-ylthieno[3,2-d]pyrimidin-2-amine
CID 164624174
N-(4-(benzo[d]thiazol-2-yl)phenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 44564751
2-(1,4''-Bipiperidin-1''-yl)-6-(6-methylpyridin-3-yl)thiazolo[4,5-b]pyridine
CID 45482687
5-(2-(1,4''-Bipiperidin-1''-yl)thiazolo[4,5-b]pyridin-6-yl)pyridin-2-amine
CID 45482705
5-(2-(1,4''-Bipiperidin-1''-yl)thiazolo[4,5-c]pyridin-6-yl)pyridin-2-amine
CID 45482746
5-(2-(1,4''-Bipiperidin-1''-yl)thiazolo[4,5-b]pyridin-6-yl)pyrazin-2-amine
CID 45482752

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]-2-[3-(4-fluoropiperidin-1-yl)phenyl]-[1,3]thiazolo[5,4-c]pyridin-6-amine?
The IUPAC name of N-[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]-2-[3-(4-fluoropiperidin-1-yl)phenyl]-[1,3]thiazolo[5,4-c]pyridin-6-amine (CID 170725956) is N-[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]-2-[3-(4-fluoropiperidin-1-yl)phenyl]-[1,3]thiazolo[5,4-c]pyridin-6-amine.
What is the SMILES notation for N-[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]-2-[3-(4-fluoropiperidin-1-yl)phenyl]-[1,3]thiazolo[5,4-c]pyridin-6-amine?
The canonical SMILES for N-[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]-2-[3-(4-fluoropiperidin-1-yl)phenyl]-[1,3]thiazolo[5,4-c]pyridin-6-amine is CCN1C[C@@H]2C[C@H]1CN2c1nc(C)cc(Nc2cc3nc(-c4cccc(N5CCC(F)CC5)c4)sc3cn2)n1.
What is the InChIKey of N-[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]-2-[3-(4-fluoropiperidin-1-yl)phenyl]-[1,3]thiazolo[5,4-c]pyridin-6-amine?
The InChIKey is SRKLTGLDKRHOKP-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H33FN8S/c1-3-36-16-23-13-22(36)17-38(23)29-32-18(2)11-27(35-29)34-26-14-24-25(15-31-26)39-28(33-24)19-5-4-6-21(12-19)37-9-7-20(30)8-10-37/h4-6,11-12,14-15,20,22-23H,3,7-10,13,16-17H2,1-2H3,(H,31,32,34,35)/t22-,23-/m0/s1.
What are the key properties of N-[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]-2-[3-(4-fluoropiperidin-1-yl)phenyl]-[1,3]thiazolo[5,4-c]pyridin-6-amine?
N-[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]-2-[3-(4-fluoropiperidin-1-yl)phenyl]-[1,3]thiazolo[5,4-c]pyridin-6-amine has a molecular weight of 544.70 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]-2-[3-(4-fluoropiperidin-1-yl)phenyl]-[1,3]thiazolo[5,4-c]pyridin-6-amine is sourced from PubChem (CID 170725956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).