2,5-dichloro-N-[3-[3-methyl-4-nitro-1-(oxetan-3-yl)pyrazol-5-yl]oxypropyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine

C22H31Cl2N7O5Si — CID 170590020

IUPAC2,5-dichloro-N-[3-[3-methyl-4-nitro-1-(oxetan-3-yl)pyrazol-5-yl]oxypropyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1nn(C2COC2)c(OCCCNc2nc(Cl)nc3c2c(Cl)cn3COCC[Si](C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C22H31Cl2N7O5Si/c1-14-18(31(32)33)21(30(28-14)15-11-35-12-15)36-7-5-6-25-19-17-16(23)10-29(20(17)27-22(24)26-19)13-34-8-9-37(2,3)4/h10,15H,5-9,11-13H2,1-4H3,(H,25,26,27)
InChIKeyBJPNDDWYIJGAHS-UHFFFAOYSA-N
MW572.53 g/mol
LogP4.92
Rot. Bonds13

About 2,5-dichloro-N-[3-[3-methyl-4-nitro-1-(oxetan-3-yl)pyrazol-5-yl]oxypropyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine

2,5-dichloro-N-[3-[3-methyl-4-nitro-1-(oxetan-3-yl)pyrazol-5-yl]oxypropyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 170590020) has the molecular formula C22H31Cl2N7O5Si and a molecular weight of 572.53 g/mol. Its IUPAC name is 2,5-dichloro-N-[3-[3-methyl-4-nitro-1-(oxetan-3-yl)pyrazol-5-yl]oxypropyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2,5-dichloro-N-[3-[3-methyl-4-nitro-1-(oxetan-3-yl)pyrazol-5-yl]oxypropyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID170590020
Molecular FormulaC22H31Cl2N7O5Si
Molecular Weight572.53 g/mol
Exact Mass571.15
IUPAC Name2,5-dichloro-N-[3-[3-methyl-4-nitro-1-(oxetan-3-yl)pyrazol-5-yl]oxypropyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1nn(C2COC2)c(OCCCNc2nc(Cl)nc3c2c(Cl)cn3COCC[Si](C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C22H31Cl2N7O5Si/c1-14-18(31(32)33)21(30(28-14)15-11-35-12-15)36-7-5-6-25-19-17-16(23)10-29(20(17)27-22(24)26-19)13-34-8-9-37(2,3)4/h10,15H,5-9,11-13H2,1-4H3,(H,25,26,27)
InChIKeyBJPNDDWYIJGAHS-UHFFFAOYSA-N
XLogP4.92
TPSA131.39 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.53
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[3-[3-methyl-4-nitro-1-(oxetan-3-yl)pyrazol-5-yl]oxypropyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2,5-dichloro-N-[3-[3-methyl-4-nitro-1-(oxetan-3-yl)pyrazol-5-yl]oxypropyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 170590020) is 2,5-dichloro-N-[3-[3-methyl-4-nitro-1-(oxetan-3-yl)pyrazol-5-yl]oxypropyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2,5-dichloro-N-[3-[3-methyl-4-nitro-1-(oxetan-3-yl)pyrazol-5-yl]oxypropyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2,5-dichloro-N-[3-[3-methyl-4-nitro-1-(oxetan-3-yl)pyrazol-5-yl]oxypropyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine is Cc1nn(C2COC2)c(OCCCNc2nc(Cl)nc3c2c(Cl)cn3COCC[Si](C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of 2,5-dichloro-N-[3-[3-methyl-4-nitro-1-(oxetan-3-yl)pyrazol-5-yl]oxypropyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is BJPNDDWYIJGAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31Cl2N7O5Si/c1-14-18(31(32)33)21(30(28-14)15-11-35-12-15)36-7-5-6-25-19-17-16(23)10-29(20(17)27-22(24)26-19)13-34-8-9-37(2,3)4/h10,15H,5-9,11-13H2,1-4H3,(H,25,26,27).
What are the key properties of 2,5-dichloro-N-[3-[3-methyl-4-nitro-1-(oxetan-3-yl)pyrazol-5-yl]oxypropyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine?
2,5-dichloro-N-[3-[3-methyl-4-nitro-1-(oxetan-3-yl)pyrazol-5-yl]oxypropyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 572.53 g/mol, XLogP of 4.92, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[3-[3-methyl-4-nitro-1-(oxetan-3-yl)pyrazol-5-yl]oxypropyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 170590020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).