1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]piperidin-3-amine

C28H35ClFN5O2 — CID 169145898

IUPAC1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]piperidin-3-amine
SMILESNC1CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2COC2(CCc4c(Cl)cccc42)C3)C1
InChIInChI=1S/C28H35ClFN5O2/c29-23-6-1-5-22-20(23)7-9-28(22)13-24-21(16-37-28)25(34-10-2-4-19(31)15-34)33-26(32-24)36-17-27-8-3-11-35(27)14-18(30)12-27/h1,5-6,18-19H,2-4,7-17,31H2/t18-,19?,27+,28?/m1/s1
InChIKeyOAJLCCXMVDPJNS-XRAQNYQCSA-N
MW528.07 g/mol
LogP3.93
Rot. Bonds4

About 1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]piperidin-3-amine

1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]piperidin-3-amine (PubChem CID 169145898) has the molecular formula C28H35ClFN5O2 and a molecular weight of 528.07 g/mol. Its IUPAC name is 1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]piperidin-3-amine.

Molecular Properties

Compound Name1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]piperidin-3-amine
PubChem CID169145898
Molecular FormulaC28H35ClFN5O2
Molecular Weight528.07 g/mol
Exact Mass527.25
IUPAC Name1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]piperidin-3-amine
SMILESNC1CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2COC2(CCc4c(Cl)cccc42)C3)C1
InChIInChI=1S/C28H35ClFN5O2/c29-23-6-1-5-22-20(23)7-9-28(22)13-24-21(16-37-28)25(34-10-2-4-19(31)15-34)33-26(32-24)36-17-27-8-3-11-35(27)14-18(30)12-27/h1,5-6,18-19H,2-4,7-17,31H2/t18-,19?,27+,28?/m1/s1
InChIKeyOAJLCCXMVDPJNS-XRAQNYQCSA-N
XLogP3.93
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.07
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]piperidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]piperidin-3-amine?
The IUPAC name of 1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]piperidin-3-amine (CID 169145898) is 1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]piperidin-3-amine.
What is the SMILES notation for 1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]piperidin-3-amine?
The canonical SMILES for 1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]piperidin-3-amine is NC1CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2COC2(CCc4c(Cl)cccc42)C3)C1.
What is the InChIKey of 1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]piperidin-3-amine?
The InChIKey is OAJLCCXMVDPJNS-XRAQNYQCSA-N. The full InChI is InChI=1S/C28H35ClFN5O2/c29-23-6-1-5-22-20(23)7-9-28(22)13-24-21(16-37-28)25(34-10-2-4-19(31)15-34)33-26(32-24)36-17-27-8-3-11-35(27)14-18(30)12-27/h1,5-6,18-19H,2-4,7-17,31H2/t18-,19?,27+,28?/m1/s1.
What are the key properties of 1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]piperidin-3-amine?
1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]piperidin-3-amine has a molecular weight of 528.07 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]piperidin-3-amine is sourced from PubChem (CID 169145898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).