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

C33H42N6O3 — CID 163374692

IUPACacetonitrile;1-[4-(2-methoxy-6-methyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine
SMILESC=CC(=O)N1CCN(c2nc(OC)nc3c2CC(C)C(c2cccc4ccccc24)O3)CC1.CC#N.CN1CCCC1
InChIInChI=1S/C26H28N4O3.C5H11N.C2H3N/c1-4-22(31)29-12-14-30(15-13-29)24-21-16-17(2)23(33-25(21)28-26(27-24)32-3)20-11-7-9-18-8-5-6-10-19(18)20;1-6-4-2-3-5-6;1-2-3/h4-11,17,23H,1,12-16H2,2-3H3;2-5H2,1H3;1H3
InChIKeyVZAFCTCQUNJBRR-UHFFFAOYSA-N
MW570.74 g/mol
LogP5.03
Rot. Bonds4

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

acetonitrile;1-[4-(2-methoxy-6-methyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine (PubChem CID 163374692) has the molecular formula C33H42N6O3 and a molecular weight of 570.74 g/mol. Its IUPAC name is acetonitrile;1-[4-(2-methoxy-6-methyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine.

Molecular Properties

Compound Nameacetonitrile;1-[4-(2-methoxy-6-methyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine
PubChem CID163374692
Molecular FormulaC33H42N6O3
Molecular Weight570.74 g/mol
Exact Mass570.33
IUPAC Nameacetonitrile;1-[4-(2-methoxy-6-methyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine
SMILESC=CC(=O)N1CCN(c2nc(OC)nc3c2CC(C)C(c2cccc4ccccc24)O3)CC1.CC#N.CN1CCCC1
InChIInChI=1S/C26H28N4O3.C5H11N.C2H3N/c1-4-22(31)29-12-14-30(15-13-29)24-21-16-17(2)23(33-25(21)28-26(27-24)32-3)20-11-7-9-18-8-5-6-10-19(18)20;1-6-4-2-3-5-6;1-2-3/h4-11,17,23H,1,12-16H2,2-3H3;2-5H2,1H3;1H3
InChIKeyVZAFCTCQUNJBRR-UHFFFAOYSA-N
XLogP5.03
TPSA94.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.74
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze acetonitrile;1-[4-(2-methoxy-6-methyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine with MolForge

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Related Compounds

US20240124478, Example 3a
CID 171904177
US20240124478, Example 3b
CID 171904178
US20240124478, Example 7a
CID 171904184
US20240124478, Example 7b
CID 171904185
US20240124478, Example 16a
CID 171904197
US20240124478, Example 16b
CID 171904198
US20240124478, Example 17a
CID 171904199
2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 156461302
2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(7R)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 156461320
2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(7S)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 156461324
2-fluoro-1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 156461343
2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156461356

Frequently Asked Questions

What is the IUPAC name of acetonitrile;1-[4-(2-methoxy-6-methyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine?
The IUPAC name of acetonitrile;1-[4-(2-methoxy-6-methyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine (CID 163374692) is acetonitrile;1-[4-(2-methoxy-6-methyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine.
What is the SMILES notation for acetonitrile;1-[4-(2-methoxy-6-methyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine?
The canonical SMILES for acetonitrile;1-[4-(2-methoxy-6-methyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine is C=CC(=O)N1CCN(c2nc(OC)nc3c2CC(C)C(c2cccc4ccccc24)O3)CC1.CC#N.CN1CCCC1.
What is the InChIKey of acetonitrile;1-[4-(2-methoxy-6-methyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine?
The InChIKey is VZAFCTCQUNJBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3.C5H11N.C2H3N/c1-4-22(31)29-12-14-30(15-13-29)24-21-16-17(2)23(33-25(21)28-26(27-24)32-3)20-11-7-9-18-8-5-6-10-19(18)20;1-6-4-2-3-5-6;1-2-3/h4-11,17,23H,1,12-16H2,2-3H3;2-5H2,1H3;1H3.
What are the key properties of acetonitrile;1-[4-(2-methoxy-6-methyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine?
acetonitrile;1-[4-(2-methoxy-6-methyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine has a molecular weight of 570.74 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;1-[4-(2-methoxy-6-methyl-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine is sourced from PubChem (CID 163374692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).