N-ethyl-N-[2-[[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]ethanesulfonamide

C29H36FN7O2S — CID 163847621

IUPACN-ethyl-N-[2-[[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]ethanesulfonamide
SMILESCCN1CCN(c2ccc(Nc3nc4c(c(Nc5ccccc5N(CC)S(=O)(=O)CC)n3)C=CC4)cc2F)CC1
InChIInChI=1S/C29H36FN7O2S/c1-4-35-16-18-36(19-17-35)26-15-14-21(20-23(26)30)31-29-33-24-12-9-10-22(24)28(34-29)32-25-11-7-8-13-27(25)37(5-2)40(38,39)6-3/h7-11,13-15,20H,4-6,12,16-19H2,1-3H3,(H2,31,32,33,34)
InChIKeyORNULUPBWMOUGM-UHFFFAOYSA-N
MW565.72 g/mol
LogP4.99
Rot. Bonds10

About N-ethyl-N-[2-[[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]ethanesulfonamide

N-ethyl-N-[2-[[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]ethanesulfonamide (PubChem CID 163847621) has the molecular formula C29H36FN7O2S and a molecular weight of 565.72 g/mol. Its IUPAC name is N-ethyl-N-[2-[[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[2-[[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]ethanesulfonamide
PubChem CID163847621
Molecular FormulaC29H36FN7O2S
Molecular Weight565.72 g/mol
Exact Mass565.26
IUPAC NameN-ethyl-N-[2-[[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]ethanesulfonamide
SMILESCCN1CCN(c2ccc(Nc3nc4c(c(Nc5ccccc5N(CC)S(=O)(=O)CC)n3)C=CC4)cc2F)CC1
InChIInChI=1S/C29H36FN7O2S/c1-4-35-16-18-36(19-17-35)26-15-14-21(20-23(26)30)31-29-33-24-12-9-10-22(24)28(34-29)32-25-11-7-8-13-27(25)37(5-2)40(38,39)6-3/h7-11,13-15,20H,4-6,12,16-19H2,1-3H3,(H2,31,32,33,34)
InChIKeyORNULUPBWMOUGM-UHFFFAOYSA-N
XLogP4.99
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.72
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-N-methylethanesulfonamide
CID 163487488
N-[2-[[2-[[4-(4-cyclopropylpiperazin-1-yl)-3-fluorophenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 163973779
2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]acetic acid
CID 162754294
N-[2-[[5-chloro-2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 162754277
8-[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 162351821
N-[2-[[5-chloro-2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 166947363
tert-butyl 2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]acetate
CID 162754202
7-fluoro-N-[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-8-phenylquinazolin-2-amine
CID 141446359
2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide
CID 90667141
4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
CID 28604489
2-N-[3-chloro-4-(4-propylpiperazin-1-yl)phenyl]-5-methoxy-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine
CID 122426542
N-[3-[[4-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-5-fluoropyrimidin-2-yl]amino]phenyl]propanamide
CID 166477812

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]ethanesulfonamide?
The IUPAC name of N-ethyl-N-[2-[[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]ethanesulfonamide (CID 163847621) is N-ethyl-N-[2-[[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]ethanesulfonamide.
What is the SMILES notation for N-ethyl-N-[2-[[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]ethanesulfonamide?
The canonical SMILES for N-ethyl-N-[2-[[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]ethanesulfonamide is CCN1CCN(c2ccc(Nc3nc4c(c(Nc5ccccc5N(CC)S(=O)(=O)CC)n3)C=CC4)cc2F)CC1.
What is the InChIKey of N-ethyl-N-[2-[[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]ethanesulfonamide?
The InChIKey is ORNULUPBWMOUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN7O2S/c1-4-35-16-18-36(19-17-35)26-15-14-21(20-23(26)30)31-29-33-24-12-9-10-22(24)28(34-29)32-25-11-7-8-13-27(25)37(5-2)40(38,39)6-3/h7-11,13-15,20H,4-6,12,16-19H2,1-3H3,(H2,31,32,33,34).
What are the key properties of N-ethyl-N-[2-[[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]ethanesulfonamide?
N-ethyl-N-[2-[[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]ethanesulfonamide has a molecular weight of 565.72 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[[2-[4-(4-ethylpiperazin-1-yl)-3-fluoroanilino]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]ethanesulfonamide is sourced from PubChem (CID 163847621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).