1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C28H32N8O3 — CID 139345932

About 1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 139345932) has the molecular formula C28H32N8O3 and a molecular weight of 528.62 g/mol. Its IUPAC name is 1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 139345932
• Molecular Formula: C28H32N8O3
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.26
• IUPAC Name: 1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@H]3CCN(C)C3)nc3c(Oc4c(C)ccc5[nH]ncc45)nccc23)CC1
• InChI: InChI=1S/C28H32N8O3/c1-4-23(37)35-11-13-36(14-12-35)26-20-7-9-29-27(39-25-18(2)5-6-22-21(25)15-30-33-22)24(20)31-28(32-26)38-17-19-8-10-34(3)16-19/h4-7,9,15,19H,1,8,10-14,16-17H2,2-3H3,(H,30,33)/t19-/m0/s1
• InChIKey: CLGHKIWDMWDJSK-IBGZPJMESA-N
• XLogP: 3.17
• TPSA: 112.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 139345932) is 1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@H]3CCN(C)C3)nc3c(Oc4c(C)ccc5[nH]ncc45)nccc23)CC1.

What is the InChIKey of 1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is CLGHKIWDMWDJSK-IBGZPJMESA-N. The full InChI is InChI=1S/C28H32N8O3/c1-4-23(37)35-11-13-36(14-12-35)26-20-7-9-29-27(39-25-18(2)5-6-22-21(25)15-30-33-22)24(20)31-28(32-26)38-17-19-8-10-34(3)16-19/h4-7,9,15,19H,1,8,10-14,16-17H2,2-3H3,(H,30,33)/t19-/m0/s1.

What are the key properties of 1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 528.62 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139345932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).