2-[(2S)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indol-4-yl]-2-[[1-(3-methoxypyrrolidin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C40H52N8O4 — CID 164519940

About 2-[(2S)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indol-4-yl]-2-[[1-(3-methoxypyrrolidin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indol-4-yl]-2-[[1-(3-methoxypyrrolidin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 164519940) has the molecular formula C40H52N8O4 and a molecular weight of 708.91 g/mol. Its IUPAC name is 2-[(2S)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indol-4-yl]-2-[[1-(3-methoxypyrrolidin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indol-4-yl]-2-[[1-(3-methoxypyrrolidin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 164519940
• Molecular Formula: C40H52N8O4
• Molecular Weight: 708.91 g/mol
• Exact Mass: 708.41
• IUPAC Name: 2-[(2S)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indol-4-yl]-2-[[1-(3-methoxypyrrolidin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3(N4CCC(OC)C4)CC3)nc3c2CCN(c2c(C)c(C)cc4c2ccn4C2CCCCO2)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C40H52N8O4/c1-5-35(49)47-20-19-45(23-29(47)9-15-41)38-31-11-16-44(37-28(3)27(2)22-34-32(37)12-18-48(34)36-8-6-7-21-51-36)25-33(31)42-39(43-38)52-26-40(13-14-40)46-17-10-30(24-46)50-4/h5,12,18,22,29-30,36H,1,6-11,13-14,16-17,19-21,23-26H2,2-4H3/t29-,30?,36?/m0/s1
• InChIKey: KOBMNLBMWYNZJZ-YOEOLIMNSA-N
• XLogP: 5.06
• TPSA: 112.22 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.91
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indol-4-yl]-2-[[1-(3-methoxypyrrolidin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indol-4-yl]-2-[[1-(3-methoxypyrrolidin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 164519940) is 2-[(2S)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indol-4-yl]-2-[[1-(3-methoxypyrrolidin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indol-4-yl]-2-[[1-(3-methoxypyrrolidin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indol-4-yl]-2-[[1-(3-methoxypyrrolidin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCC3(N4CCC(OC)C4)CC3)nc3c2CCN(c2c(C)c(C)cc4c2ccn4C2CCCCO2)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indol-4-yl]-2-[[1-(3-methoxypyrrolidin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is KOBMNLBMWYNZJZ-YOEOLIMNSA-N. The full InChI is InChI=1S/C40H52N8O4/c1-5-35(49)47-20-19-45(23-29(47)9-15-41)38-31-11-16-44(37-28(3)27(2)22-34-32(37)12-18-48(34)36-8-6-7-21-51-36)25-33(31)42-39(43-38)52-26-40(13-14-40)46-17-10-30(24-46)50-4/h5,12,18,22,29-30,36H,1,6-11,13-14,16-17,19-21,23-26H2,2-4H3/t29-,30?,36?/m0/s1.

What are the key properties of 2-[(2S)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indol-4-yl]-2-[[1-(3-methoxypyrrolidin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indol-4-yl]-2-[[1-(3-methoxypyrrolidin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 708.91 g/mol, XLogP of 5.06, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indol-4-yl]-2-[[1-(3-methoxypyrrolidin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 164519940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).