1-[4-[6-(2,3-dihydro-1H-inden-1-yl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-ethynylpiperazin-1-yl]prop-2-en-1-one

C25H27N5O2 — CID 156843783

IUPAC1-[4-[6-(2,3-dihydro-1H-inden-1-yl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-ethynylpiperazin-1-yl]prop-2-en-1-one
SMILESC#CC1CN(C(=O)C=C)CCN1c1nc(OC)nc2c1CN(C1CCc3ccccc31)C2
InChIInChI=1S/C25H27N5O2/c1-4-18-14-28(23(31)5-2)12-13-30(18)24-20-15-29(16-21(20)26-25(27-24)32-3)22-11-10-17-8-6-7-9-19(17)22/h1,5-9,18,22H,2,10-16H2,3H3
InChIKeyXGHVYXLUMSXJOJ-UHFFFAOYSA-N
MW429.52 g/mol
LogP2.32
Rot. Bonds4

About 1-[4-[6-(2,3-dihydro-1H-inden-1-yl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-ethynylpiperazin-1-yl]prop-2-en-1-one

1-[4-[6-(2,3-dihydro-1H-inden-1-yl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-ethynylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 156843783) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 1-[4-[6-(2,3-dihydro-1H-inden-1-yl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-ethynylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-(2,3-dihydro-1H-inden-1-yl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-ethynylpiperazin-1-yl]prop-2-en-1-one
PubChem CID156843783
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name1-[4-[6-(2,3-dihydro-1H-inden-1-yl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-ethynylpiperazin-1-yl]prop-2-en-1-one
SMILESC#CC1CN(C(=O)C=C)CCN1c1nc(OC)nc2c1CN(C1CCc3ccccc31)C2
InChIInChI=1S/C25H27N5O2/c1-4-18-14-28(23(31)5-2)12-13-30(18)24-20-15-29(16-21(20)26-25(27-24)32-3)22-11-10-17-8-6-7-9-19(17)22/h1,5-9,18,22H,2,10-16H2,3H3
InChIKeyXGHVYXLUMSXJOJ-UHFFFAOYSA-N
XLogP2.32
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[6-(2,3-dihydro-1H-inden-1-yl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-ethynylpiperazin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-prop-2-ynylpiperazin-1-yl]prop-2-en-1-one
CID 156843708
CID 156843447
CID 156843447
2-[(2S)-4-[2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156843326
1-[4-[[6-(2,3-dihydro-1H-inden-1-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-methylamino]-3-hydroxy-2-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 166752863
2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-(1-methylindol-7-yl)oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156843244
CID 156843358
CID 156843358
2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;prop-1-yne
CID 156843270
6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine
CID 160591863
1-[4-[6-[(2-chloro-5-hydroxyphenyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 156843865
acetonitrile;1-[4-(2-methoxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine
CID 142595171
1-[4-[7-(3-chloro-2-methylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 142595030
2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-oxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156843534

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(2,3-dihydro-1H-inden-1-yl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-ethynylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-(2,3-dihydro-1H-inden-1-yl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-ethynylpiperazin-1-yl]prop-2-en-1-one (CID 156843783) is 1-[4-[6-(2,3-dihydro-1H-inden-1-yl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-ethynylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-(2,3-dihydro-1H-inden-1-yl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-ethynylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-(2,3-dihydro-1H-inden-1-yl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-ethynylpiperazin-1-yl]prop-2-en-1-one is C#CC1CN(C(=O)C=C)CCN1c1nc(OC)nc2c1CN(C1CCc3ccccc31)C2.
What is the InChIKey of 1-[4-[6-(2,3-dihydro-1H-inden-1-yl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-ethynylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is XGHVYXLUMSXJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-4-18-14-28(23(31)5-2)12-13-30(18)24-20-15-29(16-21(20)26-25(27-24)32-3)22-11-10-17-8-6-7-9-19(17)22/h1,5-9,18,22H,2,10-16H2,3H3.
What are the key properties of 1-[4-[6-(2,3-dihydro-1H-inden-1-yl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-ethynylpiperazin-1-yl]prop-2-en-1-one?
1-[4-[6-(2,3-dihydro-1H-inden-1-yl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-ethynylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 429.52 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(2,3-dihydro-1H-inden-1-yl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-ethynylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156843783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).