BDVWUJOCKIAHQD-UHFFFAOYSA-N

C₂₄H₂₉ClF₃N₅S — CID 134230012

About BDVWUJOCKIAHQD-UHFFFAOYSA-N

BDVWUJOCKIAHQD-UHFFFAOYSA-N (PubChem CID 134230012) has the molecular formula C₂₄H₂₉ClF₃N₅S and a molecular weight of 512.05 g/mol. Its IUPAC name is [4-[1-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]phenyl]methanamine;hydrochloride.

Molecular Properties

• Compound Name: BDVWUJOCKIAHQD-UHFFFAOYSA-N
• PubChem CID: 134230012
• Molecular Formula: C₂₄H₂₉ClF₃N₅S
• Molecular Weight: 512.05 g/mol
• Exact Mass: 511.18
• IUPAC Name: [4-[1-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]phenyl]methanamine;hydrochloride
• SMILES: CC(c1ccc(CN)cc1)N1CCC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1.Cl
• InChI: InChI=1S/C24H28F3N5S.ClH/c1-16(18-4-2-17(12-28)3-5-18)31-8-6-23(13-31)7-9-32(14-23)21-20-10-19(11-24(25,26)27)33-22(20)30-15-29-21;/h2-5,10,15-16H,6-9,11-14,28H2,1H3;1H
• InChIKey: BDVWUJOCKIAHQD-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 58.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.05
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of BDVWUJOCKIAHQD-UHFFFAOYSA-N?

The IUPAC name of BDVWUJOCKIAHQD-UHFFFAOYSA-N (CID 134230012) is [4-[1-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]phenyl]methanamine;hydrochloride.

What is the SMILES notation for BDVWUJOCKIAHQD-UHFFFAOYSA-N?

The canonical SMILES for BDVWUJOCKIAHQD-UHFFFAOYSA-N is CC(c1ccc(CN)cc1)N1CCC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1.Cl.

What is the InChIKey of BDVWUJOCKIAHQD-UHFFFAOYSA-N?

The InChIKey is BDVWUJOCKIAHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5S.ClH/c1-16(18-4-2-17(12-28)3-5-18)31-8-6-23(13-31)7-9-32(14-23)21-20-10-19(11-24(25,26)27)33-22(20)30-15-29-21;/h2-5,10,15-16H,6-9,11-14,28H2,1H3;1H.

What are the key properties of BDVWUJOCKIAHQD-UHFFFAOYSA-N?

BDVWUJOCKIAHQD-UHFFFAOYSA-N has a molecular weight of 512.05 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for BDVWUJOCKIAHQD-UHFFFAOYSA-N is sourced from PubChem (CID 134230012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134230012 — identifiers, structure, computed properties (public domain)

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