acetonitrile;2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-4'-piperazin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]

C29H40N6O2 — CID 163374746

About acetonitrile;2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-4'-piperazin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]

acetonitrile;2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-4'-piperazin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine] (PubChem CID 163374746) has the molecular formula C29H40N6O2 and a molecular weight of 504.68 g/mol. Its IUPAC name is acetonitrile;2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-4'-piperazin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine].

Molecular Properties

• Compound Name: acetonitrile;2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-4'-piperazin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]
• PubChem CID: 163374746
• Molecular Formula: C29H40N6O2
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.32
• IUPAC Name: acetonitrile;2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-4'-piperazin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]
• SMILES: CC#N.CCN1CCC[C@H]1COc1nc2c(c(N3CCNCC3)n1)CCC1(CCCc3ccccc31)O2
• InChI: InChI=1S/C27H37N5O2.C2H3N/c1-2-31-16-6-9-21(31)19-33-26-29-24(32-17-14-28-15-18-32)22-11-13-27(34-25(22)30-26)12-5-8-20-7-3-4-10-23(20)27;1-2-3/h3-4,7,10,21,28H,2,5-6,8-9,11-19H2,1H3;1H3/t21-,27?;/m0./s1
• InChIKey: IJFRLHVCUDQTJW-WEKGLUJHSA-N
• XLogP: 3.84
• TPSA: 86.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of acetonitrile;2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-4'-piperazin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]?

The IUPAC name of acetonitrile;2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-4'-piperazin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine] (CID 163374746) is acetonitrile;2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-4'-piperazin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine].

What is the SMILES notation for acetonitrile;2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-4'-piperazin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]?

The canonical SMILES for acetonitrile;2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-4'-piperazin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine] is CC#N.CCN1CCC[C@H]1COc1nc2c(c(N3CCNCC3)n1)CCC1(CCCc3ccccc31)O2.

What is the InChIKey of acetonitrile;2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-4'-piperazin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]?

The InChIKey is IJFRLHVCUDQTJW-WEKGLUJHSA-N. The full InChI is InChI=1S/C27H37N5O2.C2H3N/c1-2-31-16-6-9-21(31)19-33-26-29-24(32-17-14-28-15-18-32)22-11-13-27(34-25(22)30-26)12-5-8-20-7-3-4-10-23(20)27;1-2-3/h3-4,7,10,21,28H,2,5-6,8-9,11-19H2,1H3;1H3/t21-,27?;/m0./s1.

What are the key properties of acetonitrile;2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-4'-piperazin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]?

acetonitrile;2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-4'-piperazin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine] has a molecular weight of 504.68 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-4'-piperazin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine] is sourced from PubChem (CID 163374746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).