1-[(3S)-4-[6-[[5-(difluoromethyl)-2-methylphenyl]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

C29H38F2N6O2 — CID 156843411

IUPAC1-[(3S)-4-[6-[[5-(difluoromethyl)-2-methylphenyl]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[C@H]1CN(CCN1C2=NC(=NC3=C2CN(C3)CC4=C(C=CC(=C4)C(F)F)C)OC[C@@H]5CCCN5C)C(=O)C=C
InChIInChI=1S/C29H38F2N6O2/c1-5-26(38)36-11-12-37(20(3)14-36)28-24-16-35(15-22-13-21(27(30)31)9-8-19(22)2)17-25(24)32-29(33-28)39-18-23-7-6-10-34(23)4/h5,8-9,13,20,23,27H,1,6-7,10-12,14-18H2,2-4H3/t20-,23-/m0/s1
InChIKeyKQCGHHMFZUDUPL-REWPJTCUSA-N
MW540.60 g/mol
LogP3.80
Rot. Bonds8

About 1-[(3S)-4-[6-[[5-(difluoromethyl)-2-methylphenyl]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-[[5-(difluoromethyl)-2-methylphenyl]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 156843411) has the molecular formula C29H38F2N6O2 and a molecular weight of 540.60 g/mol. Its IUPAC name is 1-[(3S)-4-[6-[[5-(difluoromethyl)-2-methylphenyl]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-[[5-(difluoromethyl)-2-methylphenyl]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 CID156843411
Molecular FormulaC29H38F2N6O2
Molecular Weight540.60 g/mol
Exact Mass540.30
IUPAC Name1-[(3S)-4-[6-[[5-(difluoromethyl)-2-methylphenyl]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[C@H]1CN(CCN1C2=NC(=NC3=C2CN(C3)CC4=C(C=CC(=C4)C(F)F)C)OC[C@@H]5CCCN5C)C(=O)C=C
InChIInChI=1S/C29H38F2N6O2/c1-5-26(38)36-11-12-37(20(3)14-36)28-24-16-35(15-22-13-21(27(30)31)9-8-19(22)2)17-25(24)32-29(33-28)39-18-23-7-6-10-34(23)4/h5,8-9,13,20,23,27H,1,6-7,10-12,14-18H2,2-4H3/t20-,23-/m0/s1
InChIKeyKQCGHHMFZUDUPL-REWPJTCUSA-N
XLogP3.80
TPSA65.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity851

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.60
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[(3S)-4-[6-[[5-(difluoromethyl)-2-methylphenyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-[6-[[5-(difluoromethyl)-2-methylphenyl]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-[[5-(difluoromethyl)-2-methylphenyl]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 156843411) is 1-[(3S)-4-[6-[[5-(difluoromethyl)-2-methylphenyl]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-[[5-(difluoromethyl)-2-methylphenyl]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-[[5-(difluoromethyl)-2-methylphenyl]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[C@H]1CN(CCN1C2=NC(=NC3=C2CN(C3)CC4=C(C=CC(=C4)C(F)F)C)OC[C@@H]5CCCN5C)C(=O)C=C.
What is the InChIKey of 1-[(3S)-4-[6-[[5-(difluoromethyl)-2-methylphenyl]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 KQCGHHMFZUDUPL-REWPJTCUSA-N. The full InChI is InChI=1S/C29H38F2N6O2/c1-5-26(38)36-11-12-37(20(3)14-36)28-24-16-35(15-22-13-21(27(30)31)9-8-19(22)2)17-25(24)32-29(33-28)39-18-23-7-6-10-34(23)4/h5,8-9,13,20,23,27H,1,6-7,10-12,14-18H2,2-4H3/t20-,23-/m0/s1.
What are the key properties of 1-[(3S)-4-[6-[[5-(difluoromethyl)-2-methylphenyl]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-[[5-(difluoromethyl)-2-methylphenyl]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 540.60 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-[6-[[5-(difluoromethyl)-2-methylphenyl]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 156843411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).