2-[(2S)-4-[6,8-dichloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile

C28H33Cl2N7O2 — CID 167122647

About 2-[(2S)-4-[6,8-dichloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[6,8-dichloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile (PubChem CID 167122647) has the molecular formula C28H33Cl2N7O2 and a molecular weight of 570.53 g/mol. Its IUPAC name is 2-[(2S)-4-[6,8-dichloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[6,8-dichloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 167122647
• Molecular Formula: C28H33Cl2N7O2
• Molecular Weight: 570.53 g/mol
• Exact Mass: 569.21
• IUPAC Name: 2-[(2S)-4-[6,8-dichloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile
• SMILES: CN1CCC[C@H]1COc1nc2c(c(N3CCN[C@@H](CC#N)C3)n1)NC(=O)C1(CCCc3c(Cl)cc(Cl)cc31)C2
• InChI: InChI=1S/C28H33Cl2N7O2/c1-36-10-3-4-19(36)16-39-27-33-23-14-28(7-2-5-20-21(28)12-17(29)13-22(20)30)26(38)34-24(23)25(35-27)37-11-9-32-18(15-37)6-8-31/h12-13,18-19,32H,2-7,9-11,14-16H2,1H3,(H,34,38)/t18-,19-,28?/m0/s1
• InChIKey: IFMHTKUIIYGOIN-OQYLILOHSA-N
• XLogP: 3.72
• TPSA: 106.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.53
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[6,8-dichloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[6,8-dichloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile (CID 167122647) is 2-[(2S)-4-[6,8-dichloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[6,8-dichloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[6,8-dichloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile is CN1CCC[C@H]1COc1nc2c(c(N3CCN[C@@H](CC#N)C3)n1)NC(=O)C1(CCCc3c(Cl)cc(Cl)cc31)C2.

What is the InChIKey of 2-[(2S)-4-[6,8-dichloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile?

The InChIKey is IFMHTKUIIYGOIN-OQYLILOHSA-N. The full InChI is InChI=1S/C28H33Cl2N7O2/c1-36-10-3-4-19(36)16-39-27-33-23-14-28(7-2-5-20-21(28)12-17(29)13-22(20)30)26(38)34-24(23)25(35-27)37-11-9-32-18(15-37)6-8-31/h12-13,18-19,32H,2-7,9-11,14-16H2,1H3,(H,34,38)/t18-,19-,28?/m0/s1.

What are the key properties of 2-[(2S)-4-[6,8-dichloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[6,8-dichloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile has a molecular weight of 570.53 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[6,8-dichloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 167122647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).