2-[4-[2-[[1-[[bis(trideuteriomethyl)amino]methyl]cyclopropyl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C33H36ClF2N7O2 — CID 165173641

About 2-[4-[2-[[1-[[bis(trideuteriomethyl)amino]methyl]cyclopropyl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[4-[2-[[1-[[bis(trideuteriomethyl)amino]methyl]cyclopropyl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 165173641) has the molecular formula C33H36ClF2N7O2 and a molecular weight of 642.18 g/mol. Its IUPAC name is 2-[4-[2-[[1-[[bis(trideuteriomethyl)amino]methyl]cyclopropyl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[2-[[1-[[bis(trideuteriomethyl)amino]methyl]cyclopropyl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 165173641
• Molecular Formula: C33H36ClF2N7O2
• Molecular Weight: 642.18 g/mol
• Exact Mass: 641.30
• IUPAC Name: 2-[4-[2-[[1-[[bis(trideuteriomethyl)amino]methyl]cyclopropyl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: [2H]C([2H])([2H])N(CC1(COc2nc3c(c(N4CCN(C(=O)C(=C)F)C(CC#N)C4)n2)CCN(c2cccc4ccc(F)c(Cl)c24)C3)CC1)C([2H])([2H])[2H]
• InChI: InChI=1S/C33H36ClF2N7O2/c1-21(35)31(44)43-16-15-42(17-23(43)9-13-37)30-24-10-14-41(27-6-4-5-22-7-8-25(36)29(34)28(22)27)18-26(24)38-32(39-30)45-20-33(11-12-33)19-40(2)3/h4-8,23H,1,9-12,14-20H2,2-3H3/i2D3,3D3
• InChIKey: YTBOBMZBJYEMHV-XERRXZQWSA-N
• XLogP: 5.12
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.18
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[1-[[bis(trideuteriomethyl)amino]methyl]cyclopropyl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[2-[[1-[[bis(trideuteriomethyl)amino]methyl]cyclopropyl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 165173641) is 2-[4-[2-[[1-[[bis(trideuteriomethyl)amino]methyl]cyclopropyl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[2-[[1-[[bis(trideuteriomethyl)amino]methyl]cyclopropyl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[2-[[1-[[bis(trideuteriomethyl)amino]methyl]cyclopropyl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is [2H]C([2H])([2H])N(CC1(COc2nc3c(c(N4CCN(C(=O)C(=C)F)C(CC#N)C4)n2)CCN(c2cccc4ccc(F)c(Cl)c24)C3)CC1)C([2H])([2H])[2H].

What is the InChIKey of 2-[4-[2-[[1-[[bis(trideuteriomethyl)amino]methyl]cyclopropyl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is YTBOBMZBJYEMHV-XERRXZQWSA-N. The full InChI is InChI=1S/C33H36ClF2N7O2/c1-21(35)31(44)43-16-15-42(17-23(43)9-13-37)30-24-10-14-41(27-6-4-5-22-7-8-25(36)29(34)28(22)27)18-26(24)38-32(39-30)45-20-33(11-12-33)19-40(2)3/h4-8,23H,1,9-12,14-20H2,2-3H3/i2D3,3D3.

What are the key properties of 2-[4-[2-[[1-[[bis(trideuteriomethyl)amino]methyl]cyclopropyl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[4-[2-[[1-[[bis(trideuteriomethyl)amino]methyl]cyclopropyl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 642.18 g/mol, XLogP of 5.12, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[1-[[bis(trideuteriomethyl)amino]methyl]cyclopropyl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 165173641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).