N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2'-fluoro-1-methylsulfonylspiro[2H-indole-3,1'-cyclobutane]-7-amine

C18H17ClFN5O2S — CID 170335268

IUPACN-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2'-fluoro-1-methylsulfonylspiro[2H-indole-3,1'-cyclobutane]-7-amine
SMILESCS(=O)(=O)N1CC2(CCC2F)c2cccc(Nc3nc(Cl)nc4[nH]ccc34)c21
InChIInChI=1S/C18H17ClFN5O2S/c1-28(26,27)25-9-18(7-5-13(18)20)11-3-2-4-12(14(11)25)22-16-10-6-8-21-15(10)23-17(19)24-16/h2-4,6,8,13H,5,7,9H2,1H3,(H2,21,22,23,24)
InChIKeyRHBFYELZKSTVFJ-UHFFFAOYSA-N
MW421.89 g/mol
LogP3.50
Rot. Bonds3

About N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2'-fluoro-1-methylsulfonylspiro[2H-indole-3,1'-cyclobutane]-7-amine

N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2'-fluoro-1-methylsulfonylspiro[2H-indole-3,1'-cyclobutane]-7-amine (PubChem CID 170335268) has the molecular formula C18H17ClFN5O2S and a molecular weight of 421.89 g/mol. Its IUPAC name is N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2'-fluoro-1-methylsulfonylspiro[2H-indole-3,1'-cyclobutane]-7-amine.

Molecular Properties

Compound NameN-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2'-fluoro-1-methylsulfonylspiro[2H-indole-3,1'-cyclobutane]-7-amine
PubChem CID170335268
Molecular FormulaC18H17ClFN5O2S
Molecular Weight421.89 g/mol
Exact Mass421.08
IUPAC NameN-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2'-fluoro-1-methylsulfonylspiro[2H-indole-3,1'-cyclobutane]-7-amine
SMILESCS(=O)(=O)N1CC2(CCC2F)c2cccc(Nc3nc(Cl)nc4[nH]ccc34)c21
InChIInChI=1S/C18H17ClFN5O2S/c1-28(26,27)25-9-18(7-5-13(18)20)11-3-2-4-12(14(11)25)22-16-10-6-8-21-15(10)23-17(19)24-16/h2-4,6,8,13H,5,7,9H2,1H3,(H2,21,22,23,24)
InChIKeyRHBFYELZKSTVFJ-UHFFFAOYSA-N
XLogP3.50
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 167014299
2-chloro-N-(1H-indazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 143767417
2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethoxy)phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 167014341
2-N-[2-methoxy-5-methyl-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 167014315
3-[2,6-difluoro-4-[2-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione
CID 169099832
3-[4-[2-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione
CID 167026924
3-[3-fluoro-4-[2-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione
CID 170674617
2-chloro-N-[(3R,6S)-6-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 142755077
N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 87187786
3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methylpiperidine-1-carboxylic acid
CID 118115660
2-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 167014300
2-N-[2-methoxy-4-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 167015498

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2'-fluoro-1-methylsulfonylspiro[2H-indole-3,1'-cyclobutane]-7-amine?
The IUPAC name of N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2'-fluoro-1-methylsulfonylspiro[2H-indole-3,1'-cyclobutane]-7-amine (CID 170335268) is N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2'-fluoro-1-methylsulfonylspiro[2H-indole-3,1'-cyclobutane]-7-amine.
What is the SMILES notation for N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2'-fluoro-1-methylsulfonylspiro[2H-indole-3,1'-cyclobutane]-7-amine?
The canonical SMILES for N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2'-fluoro-1-methylsulfonylspiro[2H-indole-3,1'-cyclobutane]-7-amine is CS(=O)(=O)N1CC2(CCC2F)c2cccc(Nc3nc(Cl)nc4[nH]ccc34)c21.
What is the InChIKey of N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2'-fluoro-1-methylsulfonylspiro[2H-indole-3,1'-cyclobutane]-7-amine?
The InChIKey is RHBFYELZKSTVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5O2S/c1-28(26,27)25-9-18(7-5-13(18)20)11-3-2-4-12(14(11)25)22-16-10-6-8-21-15(10)23-17(19)24-16/h2-4,6,8,13H,5,7,9H2,1H3,(H2,21,22,23,24).
What are the key properties of N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2'-fluoro-1-methylsulfonylspiro[2H-indole-3,1'-cyclobutane]-7-amine?
N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2'-fluoro-1-methylsulfonylspiro[2H-indole-3,1'-cyclobutane]-7-amine has a molecular weight of 421.89 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2'-fluoro-1-methylsulfonylspiro[2H-indole-3,1'-cyclobutane]-7-amine is sourced from PubChem (CID 170335268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).