[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate

C32H39N7O6 — CID 118060704

IUPAC[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
SMILESCOCCN1CC[C@H](N(C)c2ccc(Nc3nc(Oc4cccc([N+](=O)[O-])c4)c4ccn(COC(=O)C(C)(C)C)c4n3)cc2)C1
InChIInChI=1S/C32H39N7O6/c1-32(2,3)30(40)44-21-38-16-14-27-28(38)34-31(35-29(27)45-26-8-6-7-24(19-26)39(41)42)33-22-9-11-23(12-10-22)36(4)25-13-15-37(20-25)17-18-43-5/h6-12,14,16,19,25H,13,15,17-18,20-21H2,1-5H3,(H,33,34,35)/t25-/m0/s1
InChIKeyNJKHQZMGPPZDLS-VWLOTQADSA-N
MW617.71 g/mol
LogP5.58
Rot. Bonds12

About [2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate

[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate (PubChem CID 118060704) has the molecular formula C32H39N7O6 and a molecular weight of 617.71 g/mol. Its IUPAC name is [2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
PubChem CID118060704
Molecular FormulaC32H39N7O6
Molecular Weight617.71 g/mol
Exact Mass617.30
IUPAC Name[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
SMILESCOCCN1CC[C@H](N(C)c2ccc(Nc3nc(Oc4cccc([N+](=O)[O-])c4)c4ccn(COC(=O)C(C)(C)C)c4n3)cc2)C1
InChIInChI=1S/C32H39N7O6/c1-32(2,3)30(40)44-21-38-16-14-27-28(38)34-31(35-29(27)45-26-8-6-7-24(19-26)39(41)42)33-22-9-11-23(12-10-22)36(4)25-13-15-37(20-25)17-18-43-5/h6-12,14,16,19,25H,13,15,17-18,20-21H2,1-5H3,(H,33,34,35)/t25-/m0/s1
InChIKeyNJKHQZMGPPZDLS-VWLOTQADSA-N
XLogP5.58
TPSA137.12 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500617.71
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate (CID 118060704) is [2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate is COCCN1CC[C@H](N(C)c2ccc(Nc3nc(Oc4cccc([N+](=O)[O-])c4)c4ccn(COC(=O)C(C)(C)C)c4n3)cc2)C1.
What is the InChIKey of [2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is NJKHQZMGPPZDLS-VWLOTQADSA-N. The full InChI is InChI=1S/C32H39N7O6/c1-32(2,3)30(40)44-21-38-16-14-27-28(38)34-31(35-29(27)45-26-8-6-7-24(19-26)39(41)42)33-22-9-11-23(12-10-22)36(4)25-13-15-37(20-25)17-18-43-5/h6-12,14,16,19,25H,13,15,17-18,20-21H2,1-5H3,(H,33,34,35)/t25-/m0/s1.
What are the key properties of [2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 617.71 g/mol, XLogP of 5.58, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 118060704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).