5-[[2-[4-[[2-amino-5-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-5-methoxy-4-pyridinyl]methyl]-4-N-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine

C30H36N12O2S — CID 126596168

IUPAC5-[[2-[4-[[2-amino-5-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-5-methoxy-4-pyridinyl]methyl]-4-N-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCOCCNc1nc(N)nc2ccn(Cc3cc(CCCCNc4nc(N)nc5ccn(Cc6nccs6)c45)ncc3OC)c12
InChIInChI=1S/C30H36N12O2S/c1-43-13-9-35-28-25-21(37-30(32)40-28)6-11-41(25)17-19-15-20(36-16-23(19)44-2)5-3-4-8-34-27-26-22(38-29(31)39-27)7-12-42(26)18-24-33-10-14-45-24/h6-7,10-12,14-16H,3-5,8-9,13,17-18H2,1-2H3,(H3,31,34,38,39)(H3,32,35,37,40)
InChIKeyFVASNROMRUKFFC-UHFFFAOYSA-N
MW628.77 g/mol
LogP3.79
Rot. Bonds15

About 5-[[2-[4-[[2-amino-5-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-5-methoxy-4-pyridinyl]methyl]-4-N-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine

5-[[2-[4-[[2-amino-5-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-5-methoxy-4-pyridinyl]methyl]-4-N-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 126596168) has the molecular formula C30H36N12O2S and a molecular weight of 628.77 g/mol. Its IUPAC name is 5-[[2-[4-[[2-amino-5-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-5-methoxy-4-pyridinyl]methyl]-4-N-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[2-[4-[[2-amino-5-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-5-methoxy-4-pyridinyl]methyl]-4-N-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
PubChem CID126596168
Molecular FormulaC30H36N12O2S
Molecular Weight628.77 g/mol
Exact Mass628.28
IUPAC Name5-[[2-[4-[[2-amino-5-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-5-methoxy-4-pyridinyl]methyl]-4-N-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCOCCNc1nc(N)nc2ccn(Cc3cc(CCCCNc4nc(N)nc5ccn(Cc6nccs6)c45)ncc3OC)c12
InChIInChI=1S/C30H36N12O2S/c1-43-13-9-35-28-25-21(37-30(32)40-28)6-11-41(25)17-19-15-20(36-16-23(19)44-2)5-3-4-8-34-27-26-22(38-29(31)39-27)7-12-42(26)18-24-33-10-14-45-24/h6-7,10-12,14-16H,3-5,8-9,13,17-18H2,1-2H3,(H3,31,34,38,39)(H3,32,35,37,40)
InChIKeyFVASNROMRUKFFC-UHFFFAOYSA-N
XLogP3.79
TPSA181.76 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[[2-[4-[[2-amino-5-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-5-methoxy-4-pyridinyl]methyl]-4-N-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-[[2-amino-5-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-5-methoxy-4-pyridinyl]methyl]-4-N-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[2-[4-[[2-amino-5-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-5-methoxy-4-pyridinyl]methyl]-4-N-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 126596168) is 5-[[2-[4-[[2-amino-5-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-5-methoxy-4-pyridinyl]methyl]-4-N-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[2-[4-[[2-amino-5-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-5-methoxy-4-pyridinyl]methyl]-4-N-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[2-[4-[[2-amino-5-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-5-methoxy-4-pyridinyl]methyl]-4-N-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine is COCCNc1nc(N)nc2ccn(Cc3cc(CCCCNc4nc(N)nc5ccn(Cc6nccs6)c45)ncc3OC)c12.
What is the InChIKey of 5-[[2-[4-[[2-amino-5-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-5-methoxy-4-pyridinyl]methyl]-4-N-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is FVASNROMRUKFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N12O2S/c1-43-13-9-35-28-25-21(37-30(32)40-28)6-11-41(25)17-19-15-20(36-16-23(19)44-2)5-3-4-8-34-27-26-22(38-29(31)39-27)7-12-42(26)18-24-33-10-14-45-24/h6-7,10-12,14-16H,3-5,8-9,13,17-18H2,1-2H3,(H3,31,34,38,39)(H3,32,35,37,40).
What are the key properties of 5-[[2-[4-[[2-amino-5-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-5-methoxy-4-pyridinyl]methyl]-4-N-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
5-[[2-[4-[[2-amino-5-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-5-methoxy-4-pyridinyl]methyl]-4-N-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 628.77 g/mol, XLogP of 3.79, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-[[2-amino-5-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-5-methoxy-4-pyridinyl]methyl]-4-N-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 126596168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).