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

C32H39N7O6 — CID 126543685

IUPAC[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl pentanoate
SMILESCCCCC(=O)OCn1ccc2c(Oc3cccc([N+](=O)[O-])c3)nc(Nc3ccc(N(C)[C@H]4CCN(CCOC)C4)cc3)nc21
InChIInChI=1S/C32H39N7O6/c1-4-5-9-29(40)44-22-38-17-15-28-30(38)34-32(35-31(28)45-27-8-6-7-25(20-27)39(41)42)33-23-10-12-24(13-11-23)36(2)26-14-16-37(21-26)18-19-43-3/h6-8,10-13,15,17,20,26H,4-5,9,14,16,18-19,21-22H2,1-3H3,(H,33,34,35)/t26-/m0/s1
InChIKeyXOGMDUIXDXQOEO-SANMLTNESA-N
MW617.71 g/mol
LogP5.72
Rot. Bonds15

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

[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl pentanoate (PubChem CID 126543685) 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 pentanoate.

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 pentanoate
PubChem CID126543685
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 pentanoate
SMILESCCCCC(=O)OCn1ccc2c(Oc3cccc([N+](=O)[O-])c3)nc(Nc3ccc(N(C)[C@H]4CCN(CCOC)C4)cc3)nc21
InChIInChI=1S/C32H39N7O6/c1-4-5-9-29(40)44-22-38-17-15-28-30(38)34-32(35-31(28)45-27-8-6-7-25(20-27)39(41)42)33-23-10-12-24(13-11-23)36(2)26-14-16-37(21-26)18-19-43-3/h6-8,10-13,15,17,20,26H,4-5,9,14,16,18-19,21-22H2,1-3H3,(H,33,34,35)/t26-/m0/s1
InChIKeyXOGMDUIXDXQOEO-SANMLTNESA-N
XLogP5.72
TPSA137.12 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500617.71
LogP ≤ 55.72
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 pentanoate?
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 pentanoate (CID 126543685) is [2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl pentanoate.
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 pentanoate?
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 pentanoate is CCCCC(=O)OCn1ccc2c(Oc3cccc([N+](=O)[O-])c3)nc(Nc3ccc(N(C)[C@H]4CCN(CCOC)C4)cc3)nc21.
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 pentanoate?
The InChIKey is XOGMDUIXDXQOEO-SANMLTNESA-N. The full InChI is InChI=1S/C32H39N7O6/c1-4-5-9-29(40)44-22-38-17-15-28-30(38)34-32(35-31(28)45-27-8-6-7-25(20-27)39(41)42)33-23-10-12-24(13-11-23)36(2)26-14-16-37(21-26)18-19-43-3/h6-8,10-13,15,17,20,26H,4-5,9,14,16,18-19,21-22H2,1-3H3,(H,33,34,35)/t26-/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 pentanoate?
[2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl pentanoate has a molecular weight of 617.71 g/mol, XLogP of 5.72, 15 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 pentanoate is sourced from PubChem (CID 126543685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).