N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-morpholin-4-yl-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

C28H23ClF3N5O4S — CID 67358114

IUPACN-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-morpholin-4-yl-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESClc1cc(Nc2ncnc3sc4cc(N5CCOCC5)ccc4c23)ccc1OCc1ccccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H22ClN5O2S.C2HF3O2/c27-21-13-17(4-7-22(21)34-15-18-3-1-2-8-28-18)31-25-24-20-6-5-19(32-9-11-33-12-10-32)14-23(20)35-26(24)30-16-29-25;3-2(4,5)1(6)7/h1-8,13-14,16H,9-12,15H2,(H,29,30,31);(H,6,7)
InChIKeyYQTNDPTWYATTKP-UHFFFAOYSA-N
MW618.04 g/mol
LogP6.69
Rot. Bonds6

About N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-morpholin-4-yl-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-morpholin-4-yl-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 67358114) has the molecular formula C28H23ClF3N5O4S and a molecular weight of 618.04 g/mol. Its IUPAC name is N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-morpholin-4-yl-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-morpholin-4-yl-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID67358114
Molecular FormulaC28H23ClF3N5O4S
Molecular Weight618.04 g/mol
Exact Mass617.11
IUPAC NameN-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-morpholin-4-yl-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESClc1cc(Nc2ncnc3sc4cc(N5CCOCC5)ccc4c23)ccc1OCc1ccccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H22ClN5O2S.C2HF3O2/c27-21-13-17(4-7-22(21)34-15-18-3-1-2-8-28-18)31-25-24-20-6-5-19(32-9-11-33-12-10-32)14-23(20)35-26(24)30-16-29-25;3-2(4,5)1(6)7/h1-8,13-14,16H,9-12,15H2,(H,29,30,31);(H,6,7)
InChIKeyYQTNDPTWYATTKP-UHFFFAOYSA-N
XLogP6.69
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.04
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-morpholin-4-yl-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethylamino]ethanol;2,2,2-trifluoroacetic acid
CID 67359372
(1S)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethane-1,2-diol
CID 59380404
2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N,N-bis(2-methoxyethyl)acetamide
CID 59380436
2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-N-(2-morpholin-4-ylethyl)acetamide
CID 11663970
2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]peroxycarbonyl]-2-ethylbutanoic acid
CID 123576931
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-fluoroquinazolin-4-amine
CID 141145307
(E)-4-(azepan-1-yl)-1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 59586969
7-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[hydroxy-[4-(morpholin-4-ylmethyl)anilino]methyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
CID 143323582
[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]oxy]-3-hydroxypropyl] 2,2,2-trifluoroacetate
CID 67358026
1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-(2-hydroxyethyl)-N-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide
CID 143748526
1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-imidazol-1-ylbut-2-en-1-one
CID 66877701
sodium 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyacetate
CID 69491065

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-morpholin-4-yl-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-morpholin-4-yl-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (CID 67358114) is N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-morpholin-4-yl-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-morpholin-4-yl-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-morpholin-4-yl-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is Clc1cc(Nc2ncnc3sc4cc(N5CCOCC5)ccc4c23)ccc1OCc1ccccn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-morpholin-4-yl-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is YQTNDPTWYATTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O2S.C2HF3O2/c27-21-13-17(4-7-22(21)34-15-18-3-1-2-8-28-18)31-25-24-20-6-5-19(32-9-11-33-12-10-32)14-23(20)35-26(24)30-16-29-25;3-2(4,5)1(6)7/h1-8,13-14,16H,9-12,15H2,(H,29,30,31);(H,6,7).
What are the key properties of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-morpholin-4-yl-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-morpholin-4-yl-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 618.04 g/mol, XLogP of 6.69, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-morpholin-4-yl-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67358114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).