[4-[6-ethyl-2-(3-hydroxypyrrolidin-1-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone

C29H31N5O2S — CID 11955421

IUPAC[4-[6-ethyl-2-(3-hydroxypyrrolidin-1-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N3CCC(O)C3)nc2s1
InChIInChI=1S/C29H31N5O2S/c1-2-24-18-25-26(30-29(31-27(25)37-24)34-13-12-23(35)19-34)32-14-16-33(17-15-32)28(36)22-10-8-21(9-11-22)20-6-4-3-5-7-20/h3-11,18,23,35H,2,12-17,19H2,1H3
InChIKeyCGXMHPZJBQGCMG-UHFFFAOYSA-N
MW513.67 g/mol
LogP4.45
Rot. Bonds5

About [4-[6-ethyl-2-(3-hydroxypyrrolidin-1-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone

[4-[6-ethyl-2-(3-hydroxypyrrolidin-1-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone (PubChem CID 11955421) has the molecular formula C29H31N5O2S and a molecular weight of 513.67 g/mol. Its IUPAC name is [4-[6-ethyl-2-(3-hydroxypyrrolidin-1-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone.

Molecular Properties

Compound Name[4-[6-ethyl-2-(3-hydroxypyrrolidin-1-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
PubChem CID11955421
Molecular FormulaC29H31N5O2S
Molecular Weight513.67 g/mol
Exact Mass513.22
IUPAC Name[4-[6-ethyl-2-(3-hydroxypyrrolidin-1-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N3CCC(O)C3)nc2s1
InChIInChI=1S/C29H31N5O2S/c1-2-24-18-25-26(30-29(31-27(25)37-24)34-13-12-23(35)19-34)32-14-16-33(17-15-32)28(36)22-10-8-21(9-11-22)20-6-4-3-5-7-20/h3-11,18,23,35H,2,12-17,19H2,1H3
InChIKeyCGXMHPZJBQGCMG-UHFFFAOYSA-N
XLogP4.45
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.67
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[6-ethyl-2-(3-hydroxypyrrolidin-1-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?
The IUPAC name of [4-[6-ethyl-2-(3-hydroxypyrrolidin-1-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone (CID 11955421) is [4-[6-ethyl-2-(3-hydroxypyrrolidin-1-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone.
What is the SMILES notation for [4-[6-ethyl-2-(3-hydroxypyrrolidin-1-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?
The canonical SMILES for [4-[6-ethyl-2-(3-hydroxypyrrolidin-1-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone is CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N3CCC(O)C3)nc2s1.
What is the InChIKey of [4-[6-ethyl-2-(3-hydroxypyrrolidin-1-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?
The InChIKey is CGXMHPZJBQGCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2S/c1-2-24-18-25-26(30-29(31-27(25)37-24)34-13-12-23(35)19-34)32-14-16-33(17-15-32)28(36)22-10-8-21(9-11-22)20-6-4-3-5-7-20/h3-11,18,23,35H,2,12-17,19H2,1H3.
What are the key properties of [4-[6-ethyl-2-(3-hydroxypyrrolidin-1-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?
[4-[6-ethyl-2-(3-hydroxypyrrolidin-1-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone has a molecular weight of 513.67 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-ethyl-2-(3-hydroxypyrrolidin-1-yl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 11955421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).