acetonitrile;1-[4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C32H37FN6O3 — CID 163374689

IUPACacetonitrile;1-[4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCC(c2cccc4c(F)cccc24)O3)CC1.CC#N
InChIInChI=1S/C30H34FN5O3.C2H3N/c1-3-27(37)35-15-17-36(18-16-35)28-24-12-13-26(23-10-4-9-22-21(23)8-5-11-25(22)31)39-29(24)33-30(32-28)38-19-20-7-6-14-34(20)2;1-2-3/h3-5,8-11,20,26H,1,6-7,12-19H2,2H3;1H3/t20-,26?;/m0./s1
InChIKeyGJDRTZROHFWXDV-WTENDOMTSA-N
MW572.69 g/mol
LogP4.67
Rot. Bonds6

About acetonitrile;1-[4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

acetonitrile;1-[4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 163374689) has the molecular formula C32H37FN6O3 and a molecular weight of 572.69 g/mol. Its IUPAC name is acetonitrile;1-[4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Nameacetonitrile;1-[4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID163374689
Molecular FormulaC32H37FN6O3
Molecular Weight572.69 g/mol
Exact Mass572.29
IUPAC Nameacetonitrile;1-[4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCC(c2cccc4c(F)cccc24)O3)CC1.CC#N
InChIInChI=1S/C30H34FN5O3.C2H3N/c1-3-27(37)35-15-17-36(18-16-35)28-24-12-13-26(23-10-4-9-22-21(23)8-5-11-25(22)31)39-29(24)33-30(32-28)38-19-20-7-6-14-34(20)2;1-2-3/h3-5,8-11,20,26H,1,6-7,12-19H2,2H3;1H3/t20-,26?;/m0./s1
InChIKeyGJDRTZROHFWXDV-WTENDOMTSA-N
XLogP4.67
TPSA94.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.69
LogP ≤ 54.67
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 acetonitrile;1-[4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of acetonitrile;1-[4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 163374689) is acetonitrile;1-[4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for acetonitrile;1-[4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for acetonitrile;1-[4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCC(c2cccc4c(F)cccc24)O3)CC1.CC#N.
What is the InChIKey of acetonitrile;1-[4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is GJDRTZROHFWXDV-WTENDOMTSA-N. The full InChI is InChI=1S/C30H34FN5O3.C2H3N/c1-3-27(37)35-15-17-36(18-16-35)28-24-12-13-26(23-10-4-9-22-21(23)8-5-11-25(22)31)39-29(24)33-30(32-28)38-19-20-7-6-14-34(20)2;1-2-3/h3-5,8-11,20,26H,1,6-7,12-19H2,2H3;1H3/t20-,26?;/m0./s1.
What are the key properties of acetonitrile;1-[4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
acetonitrile;1-[4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 572.69 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;1-[4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163374689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).