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

C29H34ClF2N7O3 — CID 167122523

IUPAC4'-[(3S)-3-(aminomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-chloro-2'-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-6'-one
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3c2NC(=O)C2(CCc4c(Cl)cccc42)C3)C[C@@H]1CN
InChIInChI=1S/C29H34ClF2N7O3/c1-16(31)26(40)39-9-8-38(14-19(39)12-33)25-24-23(34-28(36-25)42-15-18-10-17(32)13-37(18)2)11-29(27(41)35-24)7-6-20-21(29)4-3-5-22(20)30/h3-5,17-19H,1,6-15,33H2,2H3,(H,35,41)/t17-,18+,19+,29?/m1/s1
InChIKeyPDHRWIHTAHXVBQ-BJMSZVBRSA-N
MW602.09 g/mol
LogP2.39
Rot. Bonds6

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

4'-[(3S)-3-(aminomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-chloro-2'-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-6'-one (PubChem CID 167122523) has the molecular formula C29H34ClF2N7O3 and a molecular weight of 602.09 g/mol. Its IUPAC name is 4'-[(3S)-3-(aminomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-chloro-2'-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-6'-one.

Molecular Properties

Compound Name4'-[(3S)-3-(aminomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-chloro-2'-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-6'-one
PubChem CID167122523
Molecular FormulaC29H34ClF2N7O3
Molecular Weight602.09 g/mol
Exact Mass601.24
IUPAC Name4'-[(3S)-3-(aminomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-chloro-2'-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-6'-one
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3c2NC(=O)C2(CCc4c(Cl)cccc42)C3)C[C@@H]1CN
InChIInChI=1S/C29H34ClF2N7O3/c1-16(31)26(40)39-9-8-38(14-19(39)12-33)25-24-23(34-28(36-25)42-15-18-10-17(32)13-37(18)2)11-29(27(41)35-24)7-6-20-21(29)4-3-5-22(20)30/h3-5,17-19H,1,6-15,33H2,2H3,(H,35,41)/t17-,18+,19+,29?/m1/s1
InChIKeyPDHRWIHTAHXVBQ-BJMSZVBRSA-N
XLogP2.39
TPSA116.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.09
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4'-[(3S)-3-(aminomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-chloro-2'-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-6'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4'-[(3S)-3-(aminomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-chloro-2'-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-6'-one?
The IUPAC name of 4'-[(3S)-3-(aminomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-chloro-2'-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-6'-one (CID 167122523) is 4'-[(3S)-3-(aminomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-chloro-2'-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-6'-one.
What is the SMILES notation for 4'-[(3S)-3-(aminomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-chloro-2'-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-6'-one?
The canonical SMILES for 4'-[(3S)-3-(aminomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-chloro-2'-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-6'-one is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3c2NC(=O)C2(CCc4c(Cl)cccc42)C3)C[C@@H]1CN.
What is the InChIKey of 4'-[(3S)-3-(aminomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-chloro-2'-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-6'-one?
The InChIKey is PDHRWIHTAHXVBQ-BJMSZVBRSA-N. The full InChI is InChI=1S/C29H34ClF2N7O3/c1-16(31)26(40)39-9-8-38(14-19(39)12-33)25-24-23(34-28(36-25)42-15-18-10-17(32)13-37(18)2)11-29(27(41)35-24)7-6-20-21(29)4-3-5-22(20)30/h3-5,17-19H,1,6-15,33H2,2H3,(H,35,41)/t17-,18+,19+,29?/m1/s1.
What are the key properties of 4'-[(3S)-3-(aminomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-chloro-2'-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-6'-one?
4'-[(3S)-3-(aminomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-chloro-2'-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-6'-one has a molecular weight of 602.09 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-[(3S)-3-(aminomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-chloro-2'-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-6'-one is sourced from PubChem (CID 167122523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).