1-[4-[(3R)-4-fluoro-6'-methyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-1-yl]prop-2-en-1-one

C29H37FN6O2 — CID 170366387

IUPAC1-[4-[(3R)-4-fluoro-6'-methyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(C)[C@]2(CCc4cccc(F)c42)C3)CC1
InChIInChI=1S/C29H37FN6O2/c1-4-25(37)35-13-15-36(16-14-35)27-22-18-34(3)29(11-10-20-7-5-9-23(30)26(20)29)17-24(22)31-28(32-27)38-19-21-8-6-12-33(21)2/h4-5,7,9,21H,1,6,8,10-19H2,2-3H3/t21-,29+/m0/s1
InChIKeyFKWSLODUJIXWEE-KCWXNJEJSA-N
MW520.65 g/mol
LogP2.75
Rot. Bonds5

About 1-[4-[(3R)-4-fluoro-6'-methyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[(3R)-4-fluoro-6'-methyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 170366387) has the molecular formula C29H37FN6O2 and a molecular weight of 520.65 g/mol. Its IUPAC name is 1-[4-[(3R)-4-fluoro-6'-methyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[(3R)-4-fluoro-6'-methyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID170366387
Molecular FormulaC29H37FN6O2
Molecular Weight520.65 g/mol
Exact Mass520.30
IUPAC Name1-[4-[(3R)-4-fluoro-6'-methyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(C)[C@]2(CCc4cccc(F)c42)C3)CC1
InChIInChI=1S/C29H37FN6O2/c1-4-25(37)35-13-15-36(16-14-35)27-22-18-34(3)29(11-10-20-7-5-9-23(30)26(20)29)17-24(22)31-28(32-27)38-19-21-8-6-12-33(21)2/h4-5,7,9,21H,1,6,8,10-19H2,2-3H3/t21-,29+/m0/s1
InChIKeyFKWSLODUJIXWEE-KCWXNJEJSA-N
XLogP2.75
TPSA65.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.65
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R)-4-fluoro-6'-methyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[(3R)-4-fluoro-6'-methyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-1-yl]prop-2-en-1-one (CID 170366387) is 1-[4-[(3R)-4-fluoro-6'-methyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[(3R)-4-fluoro-6'-methyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[(3R)-4-fluoro-6'-methyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(C)[C@]2(CCc4cccc(F)c42)C3)CC1.
What is the InChIKey of 1-[4-[(3R)-4-fluoro-6'-methyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is FKWSLODUJIXWEE-KCWXNJEJSA-N. The full InChI is InChI=1S/C29H37FN6O2/c1-4-25(37)35-13-15-36(16-14-35)27-22-18-34(3)29(11-10-20-7-5-9-23(30)26(20)29)17-24(22)31-28(32-27)38-19-21-8-6-12-33(21)2/h4-5,7,9,21H,1,6,8,10-19H2,2-3H3/t21-,29+/m0/s1.
What are the key properties of 1-[4-[(3R)-4-fluoro-6'-methyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[(3R)-4-fluoro-6'-methyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 520.65 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R)-4-fluoro-6'-methyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170366387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).