[1-[[(5R)-2-[5-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol

C24H29ClN6O2S — CID 176866626

About [1-[[(5R)-2-[5-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol

[1-[[(5R)-2-[5-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol (PubChem CID 176866626) has the molecular formula C24H29ClN6O2S and a molecular weight of 501.06 g/mol. Its IUPAC name is [1-[[(5R)-2-[5-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol.

Molecular Properties

• Compound Name: [1-[[(5R)-2-[5-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol
• PubChem CID: 176866626
• Molecular Formula: C24H29ClN6O2S
• Molecular Weight: 501.06 g/mol
• Exact Mass: 500.18
• IUPAC Name: [1-[[(5R)-2-[5-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol
• SMILES: O=[S@]1c2c(nc(N3CC4CC(c5ncc(Cl)cn5)CC4C3)nc2NC2(CO)CCC2)CC12CC2
• InChI: InChI=1S/C24H29ClN6O2S/c25-17-9-26-20(27-10-17)14-6-15-11-31(12-16(15)7-14)22-28-18-8-24(4-5-24)34(33)19(18)21(29-22)30-23(13-32)2-1-3-23/h9-10,14-16,32H,1-8,11-13H2,(H,28,29,30)/t14?,15?,16?,34-/m0/s1
• InChIKey: FPCICPWKENGVIV-PHBUDDAISA-N
• XLogP: 3.07
• TPSA: 104.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.06
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[[(5R)-2-[5-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol?

The IUPAC name of [1-[[(5R)-2-[5-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol (CID 176866626) is [1-[[(5R)-2-[5-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol.

What is the SMILES notation for [1-[[(5R)-2-[5-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol?

The canonical SMILES for [1-[[(5R)-2-[5-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol is O=[S@]1c2c(nc(N3CC4CC(c5ncc(Cl)cn5)CC4C3)nc2NC2(CO)CCC2)CC12CC2.

What is the InChIKey of [1-[[(5R)-2-[5-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol?

The InChIKey is FPCICPWKENGVIV-PHBUDDAISA-N. The full InChI is InChI=1S/C24H29ClN6O2S/c25-17-9-26-20(27-10-17)14-6-15-11-31(12-16(15)7-14)22-28-18-8-24(4-5-24)34(33)19(18)21(29-22)30-23(13-32)2-1-3-23/h9-10,14-16,32H,1-8,11-13H2,(H,28,29,30)/t14?,15?,16?,34-/m0/s1.

What are the key properties of [1-[[(5R)-2-[5-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol?

[1-[[(5R)-2-[5-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol has a molecular weight of 501.06 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(5R)-2-[5-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol is sourced from PubChem (CID 176866626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).