tert-butyl 3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate

C27H28ClN5O4S — CID 118025515

IUPACtert-butyl 3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C27H28ClN5O4S/c1-27(2,3)37-26(34)32-14-13-18(16-32)30-25-29-15-22(28)24(31-25)21-17-33(23-12-8-7-11-20(21)23)38(35,36)19-9-5-4-6-10-19/h4-12,15,17-18H,13-14,16H2,1-3H3,(H,29,30,31)
InChIKeyVHRSKYXZCPZCMM-UHFFFAOYSA-N
MW554.07 g/mol
LogP5.41
Rot. Bonds5

About tert-butyl 3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 118025515) has the molecular formula C27H28ClN5O4S and a molecular weight of 554.07 g/mol. Its IUPAC name is tert-butyl 3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
PubChem CID118025515
Molecular FormulaC27H28ClN5O4S
Molecular Weight554.07 g/mol
Exact Mass553.16
IUPAC Nametert-butyl 3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C27H28ClN5O4S/c1-27(2,3)37-26(34)32-14-13-18(16-32)30-25-29-15-22(28)24(31-25)21-17-33(23-12-8-7-11-20(21)23)38(35,36)19-9-5-4-6-10-19/h4-12,15,17-18H,13-14,16H2,1-3H3,(H,29,30,31)
InChIKeyVHRSKYXZCPZCMM-UHFFFAOYSA-N
XLogP5.41
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.07
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 161294485
tert-butyl 3-[2-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidine-1-carboxylate
CID 158301137
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(1-hydroxyethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 145444288
[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid
CID 129279064
tert-butyl (3S)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 167376040
(1R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]cyclopentane-1,3-diamine;tert-butyl N-[(1R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclopentyl]carbamate;hydrochloride
CID 159633242
tert-butyl (2S,4R)-2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 129279035
benzyl N-[4-[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidin-1-yl]-3-methylpent-4-enyl]carbamate
CID 118426094
tert-butyl (2S,4S)-4-amino-2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate
CID 129279096
N-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine
CID 118025152
4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3S)-1-propan-2-ylpiperidin-3-yl]pyrimidin-2-amine
CID 150510793
N-[1-[(4-aminophenyl)methyl]pyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine
CID 118025282

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate (CID 118025515) is tert-butyl 3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.
What is the InChIKey of tert-butyl 3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is VHRSKYXZCPZCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O4S/c1-27(2,3)37-26(34)32-14-13-18(16-32)30-25-29-15-22(28)24(31-25)21-17-33(23-12-8-7-11-20(21)23)38(35,36)19-9-5-4-6-10-19/h4-12,15,17-18H,13-14,16H2,1-3H3,(H,29,30,31).
What are the key properties of tert-butyl 3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 554.07 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118025515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).