7-(4-chloro-2-fluorophenyl)-N-(cyclopropylmethyl)-5-[(2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine

C27H29ClFN7OS — CID 168887706

IUPAC7-(4-chloro-2-fluorophenyl)-N-(cyclopropylmethyl)-5-[(2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine
SMILESC[C@H]1CN(c2nc(-c3ccc(Cl)cc3F)c3sc(N(C)CC4CC4)nc3n2)C[C@H](c2cnn(C3CC3)c2)O1
InChIInChI=1S/C27H29ClFN7OS/c1-15-11-35(14-22(37-15)17-10-30-36(13-17)19-6-7-19)26-31-23(20-8-5-18(28)9-21(20)29)24-25(32-26)33-27(38-24)34(2)12-16-3-4-16/h5,8-10,13,15-16,19,22H,3-4,6-7,11-12,14H2,1-2H3/t15-,22+/m0/s1
InChIKeyKYSSJVPSRWCPBF-OYHNWAKOSA-N
MW554.10 g/mol
LogP5.89
Rot. Bonds7

About 7-(4-chloro-2-fluorophenyl)-N-(cyclopropylmethyl)-5-[(2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine

7-(4-chloro-2-fluorophenyl)-N-(cyclopropylmethyl)-5-[(2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine (PubChem CID 168887706) has the molecular formula C27H29ClFN7OS and a molecular weight of 554.10 g/mol. Its IUPAC name is 7-(4-chloro-2-fluorophenyl)-N-(cyclopropylmethyl)-5-[(2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-(4-chloro-2-fluorophenyl)-N-(cyclopropylmethyl)-5-[(2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine
PubChem CID168887706
Molecular FormulaC27H29ClFN7OS
Molecular Weight554.10 g/mol
Exact Mass553.18
IUPAC Name7-(4-chloro-2-fluorophenyl)-N-(cyclopropylmethyl)-5-[(2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine
SMILESC[C@H]1CN(c2nc(-c3ccc(Cl)cc3F)c3sc(N(C)CC4CC4)nc3n2)C[C@H](c2cnn(C3CC3)c2)O1
InChIInChI=1S/C27H29ClFN7OS/c1-15-11-35(14-22(37-15)17-10-30-36(13-17)19-6-7-19)26-31-23(20-8-5-18(28)9-21(20)29)24-25(32-26)33-27(38-24)34(2)12-16-3-4-16/h5,8-10,13,15-16,19,22H,3-4,6-7,11-12,14H2,1-2H3/t15-,22+/m0/s1
InChIKeyKYSSJVPSRWCPBF-OYHNWAKOSA-N
XLogP5.89
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.10
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,6S)-4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine
CID 157044918
(2R,6R)-4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine
CID 157045344
(2S,6S)-4-[4-(4-chloro-2-fluorophenyl)-7-methylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine
CID 157044817
5-[(2R,6R)-2-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)-6-methylmorpholin-4-yl]-7-(4-chloro-2-fluorophenyl)-N-(cyclopropylmethyl)-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine
CID 174076176
(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[7-(2,4-difluorophenyl)-2-[(3R)-3-methoxypyrrolidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-6-methylmorpholine
CID 168887995
5-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-N,N-dimethyl-7-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-amine
CID 172592947
4-(4-chloro-2-fluorophenyl)-2-[(2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-7-ethylpyrimido[4,5-d]pyridazin-8-one
CID 168887556
4-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-7H-pyrimido[4,5-d]pyridazin-8-one
CID 170182312
8-(4-chloro-2-fluorophenyl)-6-[(2R,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one
CID 168887474
(2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-4-[6-(2,4-difluorophenyl)-7-methylpurin-2-yl]-6-methylmorpholine
CID 168887841
(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6-methyl-7-propylpteridin-2-yl]-6-methylmorpholine
CID 166123073
4-[6-(4-chloro-2-fluorophenyl)-2,3-dimethylpyrido[2,3-b]pyrazin-8-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine
CID 166122594

Frequently Asked Questions

What is the IUPAC name of 7-(4-chloro-2-fluorophenyl)-N-(cyclopropylmethyl)-5-[(2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine?
The IUPAC name of 7-(4-chloro-2-fluorophenyl)-N-(cyclopropylmethyl)-5-[(2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine (CID 168887706) is 7-(4-chloro-2-fluorophenyl)-N-(cyclopropylmethyl)-5-[(2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine.
What is the SMILES notation for 7-(4-chloro-2-fluorophenyl)-N-(cyclopropylmethyl)-5-[(2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine?
The canonical SMILES for 7-(4-chloro-2-fluorophenyl)-N-(cyclopropylmethyl)-5-[(2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine is C[C@H]1CN(c2nc(-c3ccc(Cl)cc3F)c3sc(N(C)CC4CC4)nc3n2)C[C@H](c2cnn(C3CC3)c2)O1.
What is the InChIKey of 7-(4-chloro-2-fluorophenyl)-N-(cyclopropylmethyl)-5-[(2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine?
The InChIKey is KYSSJVPSRWCPBF-OYHNWAKOSA-N. The full InChI is InChI=1S/C27H29ClFN7OS/c1-15-11-35(14-22(37-15)17-10-30-36(13-17)19-6-7-19)26-31-23(20-8-5-18(28)9-21(20)29)24-25(32-26)33-27(38-24)34(2)12-16-3-4-16/h5,8-10,13,15-16,19,22H,3-4,6-7,11-12,14H2,1-2H3/t15-,22+/m0/s1.
What are the key properties of 7-(4-chloro-2-fluorophenyl)-N-(cyclopropylmethyl)-5-[(2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine?
7-(4-chloro-2-fluorophenyl)-N-(cyclopropylmethyl)-5-[(2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine has a molecular weight of 554.10 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chloro-2-fluorophenyl)-N-(cyclopropylmethyl)-5-[(2S,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine is sourced from PubChem (CID 168887706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).