2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C35H40FN7O3 — CID 164519775

About 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 164519775) has the molecular formula C35H40FN7O3 and a molecular weight of 625.75 g/mol. Its IUPAC name is 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 164519775
• Molecular Formula: C35H40FN7O3
• Molecular Weight: 625.75 g/mol
• Exact Mass: 625.32
• IUPAC Name: 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: N#CC[C@H]1CN(c2nc(OCC3(N4CCCC4)CC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CCN1C(=O)/C=C/CF
• InChI: InChI=1S/C35H40FN7O3/c36-13-5-8-32(45)43-19-18-41(22-26(43)9-14-37)33-29-10-17-40(31-21-27(44)20-25-6-1-2-7-28(25)31)23-30(29)38-34(39-33)46-24-35(11-12-35)42-15-3-4-16-42/h1-2,5-8,20-21,26,44H,3-4,9-13,15-19,22-24H2/b8-5+/t26-/m0/s1
• InChIKey: NMBTURIVQIMEEB-ZWDKTXKMSA-N
• XLogP: 4.36
• TPSA: 109.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.75
LogP ≤ 5	4.36
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 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 164519775) is 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is N#CC[C@H]1CN(c2nc(OCC3(N4CCCC4)CC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CCN1C(=O)/C=C/CF.

What is the InChIKey of 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The InChIKey is NMBTURIVQIMEEB-ZWDKTXKMSA-N. The full InChI is InChI=1S/C35H40FN7O3/c36-13-5-8-32(45)43-19-18-41(22-26(43)9-14-37)33-29-10-17-40(31-21-27(44)20-25-6-1-2-7-28(25)31)23-30(29)38-34(39-33)46-24-35(11-12-35)42-15-3-4-16-42/h1-2,5-8,20-21,26,44H,3-4,9-13,15-19,22-24H2/b8-5+/t26-/m0/s1.

What are the key properties of 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 625.75 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 164519775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).