N-[4-(4-fluorophenyl)-5-[2-[[1-(2-morpholin-4-ylethyl)indol-5-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide

C29H30FN7O3S2 — CID 168867734

IUPACN-[4-(4-fluorophenyl)-5-[2-[[1-(2-morpholin-4-ylethyl)indol-5-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc4c(ccn4CCN4CCOCC4)c3)n2)s1
InChIInChI=1S/C29H30FN7O3S2/c1-2-42(38,39)35-29-34-26(20-3-5-22(30)6-4-20)27(41-29)24-9-11-31-28(33-24)32-23-7-8-25-21(19-23)10-12-37(25)14-13-36-15-17-40-18-16-36/h3-12,19H,2,13-18H2,1H3,(H,34,35)(H,31,32,33)
InChIKeyNYUITTCZLLWRIN-UHFFFAOYSA-N
MW607.74 g/mol
LogP5.20
Rot. Bonds10

About N-[4-(4-fluorophenyl)-5-[2-[[1-(2-morpholin-4-ylethyl)indol-5-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide

N-[4-(4-fluorophenyl)-5-[2-[[1-(2-morpholin-4-ylethyl)indol-5-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide (PubChem CID 168867734) has the molecular formula C29H30FN7O3S2 and a molecular weight of 607.74 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-5-[2-[[1-(2-morpholin-4-ylethyl)indol-5-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-5-[2-[[1-(2-morpholin-4-ylethyl)indol-5-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide
PubChem CID168867734
Molecular FormulaC29H30FN7O3S2
Molecular Weight607.74 g/mol
Exact Mass607.18
IUPAC NameN-[4-(4-fluorophenyl)-5-[2-[[1-(2-morpholin-4-ylethyl)indol-5-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc4c(ccn4CCN4CCOCC4)c3)n2)s1
InChIInChI=1S/C29H30FN7O3S2/c1-2-42(38,39)35-29-34-26(20-3-5-22(30)6-4-20)27(41-29)24-9-11-31-28(33-24)32-23-7-8-25-21(19-23)10-12-37(25)14-13-36-15-17-40-18-16-36/h3-12,19H,2,13-18H2,1H3,(H,34,35)(H,31,32,33)
InChIKeyNYUITTCZLLWRIN-UHFFFAOYSA-N
XLogP5.20
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.74
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[4-(4-fluorophenyl)-5-[2-[[1-(2-morpholin-4-ylethyl)indol-5-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide with MolForge

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Related Compounds

N-[5-[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanesulfonamide
CID 168867719
N-methyl-5-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine
CID 71562507
4-fluoro-N-[3-fluoro-5-[5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 58575953
4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine
CID 155563214
4-[4-(3,5-dimethoxyphenyl)-2-propyl-1,3-thiazol-5-yl]-N-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-amine
CID 58377214
4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 168867723
5-[[4-[2-(ethylamino)-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoic acid
CID 86656298
4-(3-aminophenyl)-N-(2-morpholin-4-ylethyl)-5-[2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 89410375
2,6-difluoro-N-[2-fluoro-5-[2-(4-methylpiperazin-1-yl)-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 58575785
2,6-difluoro-N-[2-fluoro-5-[2-morpholin-4-yl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 58575912
N-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
CID 86652770
2-amino-2-methyl-N-[1-(2-morpholin-4-ylethyl)indol-5-yl]pentanamide;dihydrochloride
CID 119864723

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-5-[2-[[1-(2-morpholin-4-ylethyl)indol-5-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide?
The IUPAC name of N-[4-(4-fluorophenyl)-5-[2-[[1-(2-morpholin-4-ylethyl)indol-5-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide (CID 168867734) is N-[4-(4-fluorophenyl)-5-[2-[[1-(2-morpholin-4-ylethyl)indol-5-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-5-[2-[[1-(2-morpholin-4-ylethyl)indol-5-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-5-[2-[[1-(2-morpholin-4-ylethyl)indol-5-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide is CCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc4c(ccn4CCN4CCOCC4)c3)n2)s1.
What is the InChIKey of N-[4-(4-fluorophenyl)-5-[2-[[1-(2-morpholin-4-ylethyl)indol-5-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide?
The InChIKey is NYUITTCZLLWRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN7O3S2/c1-2-42(38,39)35-29-34-26(20-3-5-22(30)6-4-20)27(41-29)24-9-11-31-28(33-24)32-23-7-8-25-21(19-23)10-12-37(25)14-13-36-15-17-40-18-16-36/h3-12,19H,2,13-18H2,1H3,(H,34,35)(H,31,32,33).
What are the key properties of N-[4-(4-fluorophenyl)-5-[2-[[1-(2-morpholin-4-ylethyl)indol-5-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide?
N-[4-(4-fluorophenyl)-5-[2-[[1-(2-morpholin-4-ylethyl)indol-5-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide has a molecular weight of 607.74 g/mol, XLogP of 5.20, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-5-[2-[[1-(2-morpholin-4-ylethyl)indol-5-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide is sourced from PubChem (CID 168867734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).