1-[4-[8-[(5-chloro-6-methyl-1H-indazol-4-yl)oxy]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C28H31ClN8O3 — CID 139345808

About 1-[4-[8-[(5-chloro-6-methyl-1H-indazol-4-yl)oxy]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[8-[(5-chloro-6-methyl-1H-indazol-4-yl)oxy]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 139345808) has the molecular formula C28H31ClN8O3 and a molecular weight of 563.06 g/mol. Its IUPAC name is 1-[4-[8-[(5-chloro-6-methyl-1H-indazol-4-yl)oxy]-2-[[(2S)-1-methylpyrrolidin-2-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-chloro-6-methyl-1H-indazol-4-yl)oxy]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 139345808
• Molecular Formula: C28H31ClN8O3
• Molecular Weight: 563.06 g/mol
• Exact Mass: 562.22
• IUPAC Name: 1-[4-[8-[(5-chloro-6-methyl-1H-indazol-4-yl)oxy]-2-[[(2S)-1-methylpyrrolidin-2-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]3CCCN3C)nc3c(Oc4c(Cl)c(C)cc5[nH]ncc45)nccc23)CC1
• InChI: InChI=1S/C28H31ClN8O3/c1-4-22(38)36-10-12-37(13-11-36)26-19-7-8-30-27(40-25-20-15-31-34-21(20)14-17(2)23(25)29)24(19)32-28(33-26)39-16-18-6-5-9-35(18)3/h4,7-8,14-15,18H,1,5-6,9-13,16H2,2-3H3,(H,31,34)/t18-/m0/s1
• InChIKey: CVOGRLHAPHLLLO-SFHVURJKSA-N
• XLogP: 3.96
• TPSA: 112.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.06
LogP ≤ 5	3.96
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-chloro-6-methyl-1H-indazol-4-yl)oxy]-2-[[(2S)-1-methylpyrrolidin-2-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-chloro-6-methyl-1H-indazol-4-yl)oxy]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 139345808) is 1-[4-[8-[(5-chloro-6-methyl-1H-indazol-4-yl)oxy]-2-[[(2S)-1-methylpyrrolidin-2-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-chloro-6-methyl-1H-indazol-4-yl)oxy]-2-[[(2S)-1-methylpyrrolidin-2-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-chloro-6-methyl-1H-indazol-4-yl)oxy]-2-[[(2S)-1-methylpyrrolidin-2-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]3CCCN3C)nc3c(Oc4c(Cl)c(C)cc5[nH]ncc45)nccc23)CC1.

What is the InChIKey of 1-[4-[8-[(5-chloro-6-methyl-1H-indazol-4-yl)oxy]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is CVOGRLHAPHLLLO-SFHVURJKSA-N. The full InChI is InChI=1S/C28H31ClN8O3/c1-4-22(38)36-10-12-37(13-11-36)26-19-7-8-30-27(40-25-20-15-31-34-21(20)14-17(2)23(25)29)24(19)32-28(33-26)39-16-18-6-5-9-35(18)3/h4,7-8,14-15,18H,1,5-6,9-13,16H2,2-3H3,(H,31,34)/t18-/m0/s1.

What are the key properties of 1-[4-[8-[(5-chloro-6-methyl-1H-indazol-4-yl)oxy]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[8-[(5-chloro-6-methyl-1H-indazol-4-yl)oxy]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 563.06 g/mol, XLogP of 3.96, 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-chloro-6-methyl-1H-indazol-4-yl)oxy]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139345808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).