2-[[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-methylamino]-1-pyrrolidin-1-ylethanone

C23H29N5OS — CID 73053621

IUPAC2-[[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-methylamino]-1-pyrrolidin-1-ylethanone
SMILESCN(CC(=O)N1CCCC1)C1CCC(Nc2ncnc3sc4ccccc4c23)CC1
InChIInChI=1S/C23H29N5OS/c1-27(14-20(29)28-12-4-5-13-28)17-10-8-16(9-11-17)26-22-21-18-6-2-3-7-19(18)30-23(21)25-15-24-22/h2-3,6-7,15-17H,4-5,8-14H2,1H3,(H,24,25,26)
InChIKeyVYPNEIHYGJYVAG-UHFFFAOYSA-N
MW423.59 g/mol
LogP4.12
Rot. Bonds5

About 2-[[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-methylamino]-1-pyrrolidin-1-ylethanone

2-[[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-methylamino]-1-pyrrolidin-1-ylethanone (PubChem CID 73053621) has the molecular formula C23H29N5OS and a molecular weight of 423.59 g/mol. Its IUPAC name is 2-[[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-methylamino]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-methylamino]-1-pyrrolidin-1-ylethanone
PubChem CID73053621
Molecular FormulaC23H29N5OS
Molecular Weight423.59 g/mol
Exact Mass423.21
IUPAC Name2-[[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-methylamino]-1-pyrrolidin-1-ylethanone
SMILESCN(CC(=O)N1CCCC1)C1CCC(Nc2ncnc3sc4ccccc4c23)CC1
InChIInChI=1S/C23H29N5OS/c1-27(14-20(29)28-12-4-5-13-28)17-10-8-16(9-11-17)26-22-21-18-6-2-3-7-19(18)30-23(21)25-15-24-22/h2-3,6-7,15-17H,4-5,8-14H2,1H3,(H,24,25,26)
InChIKeyVYPNEIHYGJYVAG-UHFFFAOYSA-N
XLogP4.12
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-methylamino]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-methylamino]-1-pyrrolidin-1-ylethanone (CID 73053621) is 2-[[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-methylamino]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-methylamino]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-methylamino]-1-pyrrolidin-1-ylethanone is CN(CC(=O)N1CCCC1)C1CCC(Nc2ncnc3sc4ccccc4c23)CC1.
What is the InChIKey of 2-[[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-methylamino]-1-pyrrolidin-1-ylethanone?
The InChIKey is VYPNEIHYGJYVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS/c1-27(14-20(29)28-12-4-5-13-28)17-10-8-16(9-11-17)26-22-21-18-6-2-3-7-19(18)30-23(21)25-15-24-22/h2-3,6-7,15-17H,4-5,8-14H2,1H3,(H,24,25,26).
What are the key properties of 2-[[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-methylamino]-1-pyrrolidin-1-ylethanone?
2-[[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-methylamino]-1-pyrrolidin-1-ylethanone has a molecular weight of 423.59 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-methylamino]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 73053621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).