2-[4-[6-[[5-fluoro-4-(7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol

C28H31F2N7O — CID 129202516

IUPAC2-[4-[6-[[5-fluoro-4-(7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol
SMILESCC1=Nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(CCO)CC5)cn4)ncc3F)cc2C12CCCC2
InChIInChI=1S/C28H31F2N7O/c1-18-28(6-2-3-7-28)21-14-19(15-22(29)26(21)33-18)25-23(30)17-32-27(35-25)34-24-5-4-20(16-31-24)37-10-8-36(9-11-37)12-13-38/h4-5,14-17,38H,2-3,6-13H2,1H3,(H,31,32,34,35)
InChIKeyIIJWYFPAKYPUIM-UHFFFAOYSA-N
MW519.60 g/mol
LogP4.59
Rot. Bonds6

About 2-[4-[6-[[5-fluoro-4-(7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol

2-[4-[6-[[5-fluoro-4-(7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol (PubChem CID 129202516) has the molecular formula C28H31F2N7O and a molecular weight of 519.60 g/mol. Its IUPAC name is 2-[4-[6-[[5-fluoro-4-(7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[6-[[5-fluoro-4-(7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol
PubChem CID129202516
Molecular FormulaC28H31F2N7O
Molecular Weight519.60 g/mol
Exact Mass519.26
IUPAC Name2-[4-[6-[[5-fluoro-4-(7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol
SMILESCC1=Nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(CCO)CC5)cn4)ncc3F)cc2C12CCCC2
InChIInChI=1S/C28H31F2N7O/c1-18-28(6-2-3-7-28)21-14-19(15-22(29)26(21)33-18)25-23(30)17-32-27(35-25)34-24-5-4-20(16-31-24)37-10-8-36(9-11-37)12-13-38/h4-5,14-17,38H,2-3,6-13H2,1H3,(H,31,32,34,35)
InChIKeyIIJWYFPAKYPUIM-UHFFFAOYSA-N
XLogP4.59
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[6-[[5-fluoro-4-(7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[5-fluoro-4-(7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[6-[[5-fluoro-4-(7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol (CID 129202516) is 2-[4-[6-[[5-fluoro-4-(7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[6-[[5-fluoro-4-(7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[6-[[5-fluoro-4-(7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol is CC1=Nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(CCO)CC5)cn4)ncc3F)cc2C12CCCC2.
What is the InChIKey of 2-[4-[6-[[5-fluoro-4-(7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol?
The InChIKey is IIJWYFPAKYPUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N7O/c1-18-28(6-2-3-7-28)21-14-19(15-22(29)26(21)33-18)25-23(30)17-32-27(35-25)34-24-5-4-20(16-31-24)37-10-8-36(9-11-37)12-13-38/h4-5,14-17,38H,2-3,6-13H2,1H3,(H,31,32,34,35).
What are the key properties of 2-[4-[6-[[5-fluoro-4-(7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol?
2-[4-[6-[[5-fluoro-4-(7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol has a molecular weight of 519.60 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[[5-fluoro-4-(7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 129202516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).