2-[(2S)-4-[4-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile

C30H37F2N7O — CID 170367155

IUPAC2-[(2S)-4-[4-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile
SMILESCN1Cc2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2CCN[C@@H](CC#N)C2)CC12CCc1cccc(F)c12
InChIInChI=1S/C30H37F2N7O/c1-37-18-23-25(15-30(37)9-6-20-4-2-5-24(32)26(20)30)35-28(36-27(23)38-13-11-34-22(17-38)7-10-33)40-19-29-8-3-12-39(29)16-21(31)14-29/h2,4-5,21-22,34H,3,6-9,11-19H2,1H3/t21-,22+,29+,30?/m1/s1
InChIKeyYYCMYYKZMPOWHC-JFENIEBWSA-N
MW549.67 g/mol
LogP3.09
Rot. Bonds5

About 2-[(2S)-4-[4-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[4-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile (PubChem CID 170367155) has the molecular formula C30H37F2N7O and a molecular weight of 549.67 g/mol. Its IUPAC name is 2-[(2S)-4-[4-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[4-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile
PubChem CID170367155
Molecular FormulaC30H37F2N7O
Molecular Weight549.67 g/mol
Exact Mass549.30
IUPAC Name2-[(2S)-4-[4-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile
SMILESCN1Cc2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2CCN[C@@H](CC#N)C2)CC12CCc1cccc(F)c12
InChIInChI=1S/C30H37F2N7O/c1-37-18-23-25(15-30(37)9-6-20-4-2-5-24(32)26(20)30)35-28(36-27(23)38-13-11-34-22(17-38)7-10-33)40-19-29-8-3-12-39(29)16-21(31)14-29/h2,4-5,21-22,34H,3,6-9,11-19H2,1H3/t21-,22+,29+,30?/m1/s1
InChIKeyYYCMYYKZMPOWHC-JFENIEBWSA-N
XLogP3.09
TPSA80.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.67
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(2S)-4-[4-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[4-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[4-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile (CID 170367155) is 2-[(2S)-4-[4-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[4-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[4-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile is CN1Cc2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2CCN[C@@H](CC#N)C2)CC12CCc1cccc(F)c12.
What is the InChIKey of 2-[(2S)-4-[4-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile?
The InChIKey is YYCMYYKZMPOWHC-JFENIEBWSA-N. The full InChI is InChI=1S/C30H37F2N7O/c1-37-18-23-25(15-30(37)9-6-20-4-2-5-24(32)26(20)30)35-28(36-27(23)38-13-11-34-22(17-38)7-10-33)40-19-29-8-3-12-39(29)16-21(31)14-29/h2,4-5,21-22,34H,3,6-9,11-19H2,1H3/t21-,22+,29+,30?/m1/s1.
What are the key properties of 2-[(2S)-4-[4-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile?
2-[(2S)-4-[4-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile has a molecular weight of 549.67 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[4-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 170367155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).