1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(1R,2S)-2-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C34H39ClFN7O2 — CID 165174001

About 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(1R,2S)-2-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(1R,2S)-2-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 165174001) has the molecular formula C34H39ClFN7O2 and a molecular weight of 632.18 g/mol. Its IUPAC name is 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(1R,2S)-2-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(1R,2S)-2-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 165174001
• Molecular Formula: C34H39ClFN7O2
• Molecular Weight: 632.18 g/mol
• Exact Mass: 631.28
• IUPAC Name: 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(1R,2S)-2-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCC[C@@H]3N(C)C)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C34H39ClFN7O2/c1-5-30(44)43-17-16-42(19-24(43)18-37-2)33-25-14-15-41(29-11-6-8-22-12-13-26(36)32(35)31(22)29)20-27(25)38-34(39-33)45-21-23-9-7-10-28(23)40(3)4/h5-6,8,11-13,23-24,28H,1,7,9-10,14-21H2,3-4H3/t23-,24?,28-/m0/s1
• InChIKey: RLHNYLLPZAIAPK-LRFIKDIPSA-N
• XLogP: 5.22
• TPSA: 69.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.18
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(1R,2S)-2-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(1R,2S)-2-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 165174001) is 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(1R,2S)-2-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(1R,2S)-2-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(1R,2S)-2-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCC[C@@H]3N(C)C)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)CCN1C(=O)C=C.

What is the InChIKey of 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(1R,2S)-2-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is RLHNYLLPZAIAPK-LRFIKDIPSA-N. The full InChI is InChI=1S/C34H39ClFN7O2/c1-5-30(44)43-17-16-42(19-24(43)18-37-2)33-25-14-15-41(29-11-6-8-22-12-13-26(36)32(35)31(22)29)20-27(25)38-34(39-33)45-21-23-9-7-10-28(23)40(3)4/h5-6,8,11-13,23-24,28H,1,7,9-10,14-21H2,3-4H3/t23-,24?,28-/m0/s1.

What are the key properties of 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(1R,2S)-2-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(1R,2S)-2-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 632.18 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(1R,2S)-2-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 165174001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).