(1R,2S,3R,5S)-3-(4-amino-5-cyclohexylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol

C29H36N6O2 — CID 166630828

About (1R,2S,3R,5S)-3-(4-amino-5-cyclohexylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol

(1R,2S,3R,5S)-3-(4-amino-5-cyclohexylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol (PubChem CID 166630828) has the molecular formula C29H36N6O2 and a molecular weight of 500.65 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-(4-amino-5-cyclohexylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1R,2S,3R,5S)-3-(4-amino-5-cyclohexylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol
• PubChem CID: 166630828
• Molecular Formula: C29H36N6O2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.29
• IUPAC Name: (1R,2S,3R,5S)-3-(4-amino-5-cyclohexylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol
• SMILES: CNc1ccc2ccc(CC[C@H]3C[C@@H](n4cc(C5CCCCC5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
• InChI: InChI=1S/C29H36N6O2/c1-31-24-12-11-19-9-7-17(13-22(19)34-24)8-10-20-14-23(27(37)26(20)36)35-15-21(18-5-3-2-4-6-18)25-28(30)32-16-33-29(25)35/h7,9,11-13,15-16,18,20,23,26-27,36-37H,2-6,8,10,14H2,1H3,(H,31,34)(H2,30,32,33)/t20-,23+,26+,27-/m0/s1
• InChIKey: BSIYUYVHXBWCGF-CYDBCKOSSA-N
• XLogP: 4.57
• TPSA: 122.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S)-3-(4-amino-5-cyclohexylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol?

The IUPAC name of (1R,2S,3R,5S)-3-(4-amino-5-cyclohexylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol (CID 166630828) is (1R,2S,3R,5S)-3-(4-amino-5-cyclohexylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol.

What is the SMILES notation for (1R,2S,3R,5S)-3-(4-amino-5-cyclohexylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol?

The canonical SMILES for (1R,2S,3R,5S)-3-(4-amino-5-cyclohexylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol is CNc1ccc2ccc(CC[C@H]3C[C@@H](n4cc(C5CCCCC5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1.

What is the InChIKey of (1R,2S,3R,5S)-3-(4-amino-5-cyclohexylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol?

The InChIKey is BSIYUYVHXBWCGF-CYDBCKOSSA-N. The full InChI is InChI=1S/C29H36N6O2/c1-31-24-12-11-19-9-7-17(13-22(19)34-24)8-10-20-14-23(27(37)26(20)36)35-15-21(18-5-3-2-4-6-18)25-28(30)32-16-33-29(25)35/h7,9,11-13,15-16,18,20,23,26-27,36-37H,2-6,8,10,14H2,1H3,(H,31,34)(H2,30,32,33)/t20-,23+,26+,27-/m0/s1.

What are the key properties of (1R,2S,3R,5S)-3-(4-amino-5-cyclohexylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol?

(1R,2S,3R,5S)-3-(4-amino-5-cyclohexylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol has a molecular weight of 500.65 g/mol, XLogP of 4.57, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,5S)-3-(4-amino-5-cyclohexylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol is sourced from PubChem (CID 166630828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).