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

C29H32F2N6O — CID 129202838

IUPAC2-[4-[6-[[5-fluoro-4-(7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]ethanol
SMILESCC1=Nc2c(F)cc(-c3nc(Nc4ccc(C5CCN(CCO)CC5)cn4)ncc3F)cc2C12CCCC2
InChIInChI=1S/C29H32F2N6O/c1-18-29(8-2-3-9-29)22-14-21(15-23(30)27(22)34-18)26-24(31)17-33-28(36-26)35-25-5-4-20(16-32-25)19-6-10-37(11-7-19)12-13-38/h4-5,14-17,19,38H,2-3,6-13H2,1H3,(H,32,33,35,36)
InChIKeyNSKFUKOVLGRMFV-UHFFFAOYSA-N
MW518.61 g/mol
LogP5.65
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]piperidin-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]piperidin-1-yl]ethanol (PubChem CID 129202838) has the molecular formula C29H32F2N6O and a molecular weight of 518.61 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]piperidin-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]piperidin-1-yl]ethanol
PubChem CID129202838
Molecular FormulaC29H32F2N6O
Molecular Weight518.61 g/mol
Exact Mass518.26
IUPAC Name2-[4-[6-[[5-fluoro-4-(7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]ethanol
SMILESCC1=Nc2c(F)cc(-c3nc(Nc4ccc(C5CCN(CCO)CC5)cn4)ncc3F)cc2C12CCCC2
InChIInChI=1S/C29H32F2N6O/c1-18-29(8-2-3-9-29)22-14-21(15-23(30)27(22)34-18)26-24(31)17-33-28(36-26)35-25-5-4-20(16-32-25)19-6-10-37(11-7-19)12-13-38/h4-5,14-17,19,38H,2-3,6-13H2,1H3,(H,32,33,35,36)
InChIKeyNSKFUKOVLGRMFV-UHFFFAOYSA-N
XLogP5.65
TPSA86.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]piperidin-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]piperidin-1-yl]ethanol (CID 129202838) is 2-[4-[6-[[5-fluoro-4-(7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-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]piperidin-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]piperidin-1-yl]ethanol is CC1=Nc2c(F)cc(-c3nc(Nc4ccc(C5CCN(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]piperidin-1-yl]ethanol?
The InChIKey is NSKFUKOVLGRMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N6O/c1-18-29(8-2-3-9-29)22-14-21(15-23(30)27(22)34-18)26-24(31)17-33-28(36-26)35-25-5-4-20(16-32-25)19-6-10-37(11-7-19)12-13-38/h4-5,14-17,19,38H,2-3,6-13H2,1H3,(H,32,33,35,36).
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]piperidin-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]piperidin-1-yl]ethanol has a molecular weight of 518.61 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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]piperidin-1-yl]ethanol is sourced from PubChem (CID 129202838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).