(2R,3R,4E)-9-[6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-hydrazinyl-2-propylsulfanylpyrimidin-4-yl]-3-(2-hydroxyethoxy)-4-(2-hydroxypropan-2-yloxymethylidene)nonan-2-ol

C31H47F2N5O5S — CID 144529223

About (2R,3R,4E)-9-[6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-hydrazinyl-2-propylsulfanylpyrimidin-4-yl]-3-(2-hydroxyethoxy)-4-(2-hydroxypropan-2-yloxymethylidene)nonan-2-ol

(2R,3R,4E)-9-[6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-hydrazinyl-2-propylsulfanylpyrimidin-4-yl]-3-(2-hydroxyethoxy)-4-(2-hydroxypropan-2-yloxymethylidene)nonan-2-ol (PubChem CID 144529223) has the molecular formula C31H47F2N5O5S and a molecular weight of 639.81 g/mol. Its IUPAC name is (2R,3R,4E)-9-[6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-hydrazinyl-2-propylsulfanylpyrimidin-4-yl]-3-(2-hydroxyethoxy)-4-(2-hydroxypropan-2-yloxymethylidene)nonan-2-ol.

Molecular Properties

• Compound Name: (2R,3R,4E)-9-[6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-hydrazinyl-2-propylsulfanylpyrimidin-4-yl]-3-(2-hydroxyethoxy)-4-(2-hydroxypropan-2-yloxymethylidene)nonan-2-ol
• PubChem CID: 144529223
• Molecular Formula: C31H47F2N5O5S
• Molecular Weight: 639.81 g/mol
• Exact Mass: 639.33
• IUPAC Name: (2R,3R,4E)-9-[6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-hydrazinyl-2-propylsulfanylpyrimidin-4-yl]-3-(2-hydroxyethoxy)-4-(2-hydroxypropan-2-yloxymethylidene)nonan-2-ol
• SMILES: CCCSc1nc(CCCCC/C(=C\OC(C)(C)O)[C@@H](OCCO)[C@@H](C)O)c(NN)c(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)n1
• InChI: InChI=1S/C31H47F2N5O5S/c1-5-15-44-30-36-25(10-8-6-7-9-21(18-43-31(3,4)41)28(19(2)40)42-14-13-39)27(38-34)29(37-30)35-26-17-22(26)20-11-12-23(32)24(33)16-20/h11-12,16,18-19,22,26,28,38-41H,5-10,13-15,17,34H2,1-4H3,(H,35,36,37)/b21-18+/t19-,22+,26-,28+/m1/s1
• InChIKey: YFGVZVAXYWNCOX-RZEDXJAJSA-N
• XLogP: 5.00
• TPSA: 155.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	639.81
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4E)-9-[6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-hydrazinyl-2-propylsulfanylpyrimidin-4-yl]-3-(2-hydroxyethoxy)-4-(2-hydroxypropan-2-yloxymethylidene)nonan-2-ol?

The IUPAC name of (2R,3R,4E)-9-[6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-hydrazinyl-2-propylsulfanylpyrimidin-4-yl]-3-(2-hydroxyethoxy)-4-(2-hydroxypropan-2-yloxymethylidene)nonan-2-ol (CID 144529223) is (2R,3R,4E)-9-[6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-hydrazinyl-2-propylsulfanylpyrimidin-4-yl]-3-(2-hydroxyethoxy)-4-(2-hydroxypropan-2-yloxymethylidene)nonan-2-ol.

What is the SMILES notation for (2R,3R,4E)-9-[6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-hydrazinyl-2-propylsulfanylpyrimidin-4-yl]-3-(2-hydroxyethoxy)-4-(2-hydroxypropan-2-yloxymethylidene)nonan-2-ol?

The canonical SMILES for (2R,3R,4E)-9-[6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-hydrazinyl-2-propylsulfanylpyrimidin-4-yl]-3-(2-hydroxyethoxy)-4-(2-hydroxypropan-2-yloxymethylidene)nonan-2-ol is CCCSc1nc(CCCCC/C(=C\OC(C)(C)O)[C@@H](OCCO)[C@@H](C)O)c(NN)c(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)n1.

What is the InChIKey of (2R,3R,4E)-9-[6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-hydrazinyl-2-propylsulfanylpyrimidin-4-yl]-3-(2-hydroxyethoxy)-4-(2-hydroxypropan-2-yloxymethylidene)nonan-2-ol?

The InChIKey is YFGVZVAXYWNCOX-RZEDXJAJSA-N. The full InChI is InChI=1S/C31H47F2N5O5S/c1-5-15-44-30-36-25(10-8-6-7-9-21(18-43-31(3,4)41)28(19(2)40)42-14-13-39)27(38-34)29(37-30)35-26-17-22(26)20-11-12-23(32)24(33)16-20/h11-12,16,18-19,22,26,28,38-41H,5-10,13-15,17,34H2,1-4H3,(H,35,36,37)/b21-18+/t19-,22+,26-,28+/m1/s1.

What are the key properties of (2R,3R,4E)-9-[6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-hydrazinyl-2-propylsulfanylpyrimidin-4-yl]-3-(2-hydroxyethoxy)-4-(2-hydroxypropan-2-yloxymethylidene)nonan-2-ol?

(2R,3R,4E)-9-[6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-hydrazinyl-2-propylsulfanylpyrimidin-4-yl]-3-(2-hydroxyethoxy)-4-(2-hydroxypropan-2-yloxymethylidene)nonan-2-ol has a molecular weight of 639.81 g/mol, XLogP of 5.00, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4E)-9-[6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-hydrazinyl-2-propylsulfanylpyrimidin-4-yl]-3-(2-hydroxyethoxy)-4-(2-hydroxypropan-2-yloxymethylidene)nonan-2-ol is sourced from PubChem (CID 144529223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).