(3S,4S)-4-(dimethylamino)-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol

C21H27N5O2 — CID 159726399

About (3S,4S)-4-(dimethylamino)-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol

(3S,4S)-4-(dimethylamino)-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol (PubChem CID 159726399) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is (3S,4S)-4-(dimethylamino)-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3S,4S)-4-(dimethylamino)-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol
• PubChem CID: 159726399
• Molecular Formula: C21H27N5O2
• Molecular Weight: 381.48 g/mol
• Exact Mass: 381.22
• IUPAC Name: (3S,4S)-4-(dimethylamino)-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol
• SMILES: CC(C)Oc1ccc2c(c1)C(c1cc(N3C[C@H](O)[C@@H](N(C)C)C3)ncn1)=NC2
• InChI: InChI=1S/C21H27N5O2/c1-13(2)28-15-6-5-14-9-22-21(16(14)7-15)17-8-20(24-12-23-17)26-10-18(25(3)4)19(27)11-26/h5-8,12-13,18-19,27H,9-11H2,1-4H3/t18-,19-/m0/s1
• InChIKey: NARMIXZDBJYHEJ-OALUTQOASA-N
• XLogP: 1.73
• TPSA: 74.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.48
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(dimethylamino)-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol?

The IUPAC name of (3S,4S)-4-(dimethylamino)-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol (CID 159726399) is (3S,4S)-4-(dimethylamino)-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol.

What is the SMILES notation for (3S,4S)-4-(dimethylamino)-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol?

The canonical SMILES for (3S,4S)-4-(dimethylamino)-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol is CC(C)Oc1ccc2c(c1)C(c1cc(N3C[C@H](O)[C@@H](N(C)C)C3)ncn1)=NC2.

What is the InChIKey of (3S,4S)-4-(dimethylamino)-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol?

The InChIKey is NARMIXZDBJYHEJ-OALUTQOASA-N. The full InChI is InChI=1S/C21H27N5O2/c1-13(2)28-15-6-5-14-9-22-21(16(14)7-15)17-8-20(24-12-23-17)26-10-18(25(3)4)19(27)11-26/h5-8,12-13,18-19,27H,9-11H2,1-4H3/t18-,19-/m0/s1.

What are the key properties of (3S,4S)-4-(dimethylamino)-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol?

(3S,4S)-4-(dimethylamino)-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol has a molecular weight of 381.48 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-4-(dimethylamino)-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 159726399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).