3-[(1R)-3-[[2-(5-chloro-2-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol

C21H27ClFN5O3 — CID 166863345

About 3-[(1R)-3-[[2-(5-chloro-2-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol

3-[(1R)-3-[[2-(5-chloro-2-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol (PubChem CID 166863345) has the molecular formula C21H27ClFN5O3 and a molecular weight of 451.93 g/mol. Its IUPAC name is 3-[(1R)-3-[[2-(5-chloro-2-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[(1R)-3-[[2-(5-chloro-2-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol
• PubChem CID: 166863345
• Molecular Formula: C21H27ClFN5O3
• Molecular Weight: 451.93 g/mol
• Exact Mass: 451.18
• IUPAC Name: 3-[(1R)-3-[[2-(5-chloro-2-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol
• SMILES: CC1Nc2ncc(Cl)cc2C1c1ncc(F)c(NC2CCC[C@](O)(CC(O)CO)C2)n1
• InChI: InChI=1S/C21H27ClFN5O3/c1-11-17(15-5-12(22)8-24-18(15)26-11)20-25-9-16(23)19(28-20)27-13-3-2-4-21(31,6-13)7-14(30)10-29/h5,8-9,11,13-14,17,29-31H,2-4,6-7,10H2,1H3,(H,24,26)(H,25,27,28)/t11?,13?,14?,17?,21-/m1/s1
• InChIKey: CZMUYEIRSQOMMH-PMFGBCAZSA-N
• XLogP: 2.44
• TPSA: 123.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.93
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-3-[[2-(5-chloro-2-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol?

The IUPAC name of 3-[(1R)-3-[[2-(5-chloro-2-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol (CID 166863345) is 3-[(1R)-3-[[2-(5-chloro-2-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol.

What is the SMILES notation for 3-[(1R)-3-[[2-(5-chloro-2-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol?

The canonical SMILES for 3-[(1R)-3-[[2-(5-chloro-2-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol is CC1Nc2ncc(Cl)cc2C1c1ncc(F)c(NC2CCC[C@](O)(CC(O)CO)C2)n1.

What is the InChIKey of 3-[(1R)-3-[[2-(5-chloro-2-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol?

The InChIKey is CZMUYEIRSQOMMH-PMFGBCAZSA-N. The full InChI is InChI=1S/C21H27ClFN5O3/c1-11-17(15-5-12(22)8-24-18(15)26-11)20-25-9-16(23)19(28-20)27-13-3-2-4-21(31,6-13)7-14(30)10-29/h5,8-9,11,13-14,17,29-31H,2-4,6-7,10H2,1H3,(H,24,26)(H,25,27,28)/t11?,13?,14?,17?,21-/m1/s1.

What are the key properties of 3-[(1R)-3-[[2-(5-chloro-2-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol?

3-[(1R)-3-[[2-(5-chloro-2-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol has a molecular weight of 451.93 g/mol, XLogP of 2.44, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-3-[[2-(5-chloro-2-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol is sourced from PubChem (CID 166863345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).