1-[(3S)-4-[6-[(2-chloro-5-fluorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C27H34ClFN6O2 — CID 156843445

IUPAC1-[(3S)-4-[6-[(2-chloro-5-fluorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2cc(F)ccc2Cl)C3)[C@@H](C)C1
InChIInChI=1S/C27H34ClFN6O2/c1-4-25(36)34-10-11-35(18(2)13-34)26-22-15-33(14-19-12-20(29)7-8-23(19)28)16-24(22)30-27(31-26)37-17-21-6-5-9-32(21)3/h4,7-8,12,18,21H,1,5-6,9-11,13-17H2,2-3H3/t18-,21-/m0/s1
InChIKeyFUHGDWBPSGPVOD-RXVVDRJESA-N
MW529.06 g/mol
LogP3.48
Rot. Bonds7

About 1-[(3S)-4-[6-[(2-chloro-5-fluorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[(3S)-4-[6-[(2-chloro-5-fluorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 156843445) has the molecular formula C27H34ClFN6O2 and a molecular weight of 529.06 g/mol. Its IUPAC name is 1-[(3S)-4-[6-[(2-chloro-5-fluorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-4-[6-[(2-chloro-5-fluorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID156843445
Molecular FormulaC27H34ClFN6O2
Molecular Weight529.06 g/mol
Exact Mass528.24
IUPAC Name1-[(3S)-4-[6-[(2-chloro-5-fluorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2cc(F)ccc2Cl)C3)[C@@H](C)C1
InChIInChI=1S/C27H34ClFN6O2/c1-4-25(36)34-10-11-35(18(2)13-34)26-22-15-33(14-19-12-20(29)7-8-23(19)28)16-24(22)30-27(31-26)37-17-21-6-5-9-32(21)3/h4,7-8,12,18,21H,1,5-6,9-11,13-17H2,2-3H3/t18-,21-/m0/s1
InChIKeyFUHGDWBPSGPVOD-RXVVDRJESA-N
XLogP3.48
TPSA65.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.06
LogP ≤ 53.48
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-[(3S)-4-[6-[(2-chloro-5-fluorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-4-[6-[(2-chloro-5-fluorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 156843445) is 1-[(3S)-4-[6-[(2-chloro-5-fluorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-4-[6-[(2-chloro-5-fluorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-4-[6-[(2-chloro-5-fluorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2cc(F)ccc2Cl)C3)[C@@H](C)C1.
What is the InChIKey of 1-[(3S)-4-[6-[(2-chloro-5-fluorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is FUHGDWBPSGPVOD-RXVVDRJESA-N. The full InChI is InChI=1S/C27H34ClFN6O2/c1-4-25(36)34-10-11-35(18(2)13-34)26-22-15-33(14-19-12-20(29)7-8-23(19)28)16-24(22)30-27(31-26)37-17-21-6-5-9-32(21)3/h4,7-8,12,18,21H,1,5-6,9-11,13-17H2,2-3H3/t18-,21-/m0/s1.
What are the key properties of 1-[(3S)-4-[6-[(2-chloro-5-fluorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
1-[(3S)-4-[6-[(2-chloro-5-fluorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 529.06 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-[6-[(2-chloro-5-fluorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156843445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).