2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C33H36ClFN6O3 — CID 163256338

IUPAC2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OCC3(CN(C)C)CC3)nc3c2COC(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
InChIInChI=1S/C33H36ClFN6O3/c1-21(35)31(42)41-15-14-40(17-23(41)10-13-36)30-25-18-43-28(24-8-4-6-22-7-5-9-26(34)29(22)24)16-27(25)37-32(38-30)44-20-33(11-12-33)19-39(2)3/h4-9,23,28H,1,10-12,14-20H2,2-3H3/t23-,28?/m0/s1
InChIKeyVZVULNLIXBKGFJ-UHFKCPIBSA-N
MW619.14 g/mol
LogP5.23
Rot. Bonds9

About 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 163256338) has the molecular formula C33H36ClFN6O3 and a molecular weight of 619.14 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID163256338
Molecular FormulaC33H36ClFN6O3
Molecular Weight619.14 g/mol
Exact Mass618.25
IUPAC Name2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OCC3(CN(C)C)CC3)nc3c2COC(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
InChIInChI=1S/C33H36ClFN6O3/c1-21(35)31(42)41-15-14-40(17-23(41)10-13-36)30-25-18-43-28(24-8-4-6-22-7-5-9-26(34)29(22)24)16-27(25)37-32(38-30)44-20-33(11-12-33)19-39(2)3/h4-9,23,28H,1,10-12,14-20H2,2-3H3/t23-,28?/m0/s1
InChIKeyVZVULNLIXBKGFJ-UHFKCPIBSA-N
XLogP5.23
TPSA94.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.14
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 163256338) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OCC3(CN(C)C)CC3)nc3c2COC(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The InChIKey is VZVULNLIXBKGFJ-UHFKCPIBSA-N. The full InChI is InChI=1S/C33H36ClFN6O3/c1-21(35)31(42)41-15-14-40(17-23(41)10-13-36)30-25-18-43-28(24-8-4-6-22-7-5-9-26(34)29(22)24)16-27(25)37-32(38-30)44-20-33(11-12-33)19-39(2)3/h4-9,23,28H,1,10-12,14-20H2,2-3H3/t23-,28?/m0/s1.
What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 619.14 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 163256338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).