4-N-[4-[2-[[2-amino-4-(oxolan-2-ylmethylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]butyl]-5-[(2-ethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine

C36H43N11O2 — CID 126596179

IUPAC4-N-[4-[2-[[2-amino-4-(oxolan-2-ylmethylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]butyl]-5-[(2-ethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCCOc1ccccc1Cn1ccc2nc(N)nc(NCCCCc3ccnc(Cn4ccc5nc(N)nc(NCC6CCCO6)c54)c3)c21
InChIInChI=1S/C36H43N11O2/c1-2-48-30-11-4-3-9-25(30)22-46-17-13-28-31(46)33(44-35(37)42-28)40-15-6-5-8-24-12-16-39-26(20-24)23-47-18-14-29-32(47)34(45-36(38)43-29)41-21-27-10-7-19-49-27/h3-4,9,11-14,16-18,20,27H,2,5-8,10,15,19,21-23H2,1H3,(H3,37,40,42,44)(H3,38,41,43,45)
InChIKeyKYZPLRBVNKWKKU-UHFFFAOYSA-N
MW661.82 g/mol
LogP5.26
Rot. Bonds15

About 4-N-[4-[2-[[2-amino-4-(oxolan-2-ylmethylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]butyl]-5-[(2-ethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine

4-N-[4-[2-[[2-amino-4-(oxolan-2-ylmethylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]butyl]-5-[(2-ethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 126596179) has the molecular formula C36H43N11O2 and a molecular weight of 661.82 g/mol. Its IUPAC name is 4-N-[4-[2-[[2-amino-4-(oxolan-2-ylmethylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]butyl]-5-[(2-ethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-[2-[[2-amino-4-(oxolan-2-ylmethylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]butyl]-5-[(2-ethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
PubChem CID126596179
Molecular FormulaC36H43N11O2
Molecular Weight661.82 g/mol
Exact Mass661.36
IUPAC Name4-N-[4-[2-[[2-amino-4-(oxolan-2-ylmethylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]butyl]-5-[(2-ethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCCOc1ccccc1Cn1ccc2nc(N)nc(NCCCCc3ccnc(Cn4ccc5nc(N)nc(NCC6CCCO6)c54)c3)c21
InChIInChI=1S/C36H43N11O2/c1-2-48-30-11-4-3-9-25(30)22-46-17-13-28-31(46)33(44-35(37)42-28)40-15-6-5-8-24-12-16-39-26(20-24)23-47-18-14-29-32(47)34(45-36(38)43-29)41-21-27-10-7-19-49-27/h3-4,9,11-14,16-18,20,27H,2,5-8,10,15,19,21-23H2,1H3,(H3,37,40,42,44)(H3,38,41,43,45)
InChIKeyKYZPLRBVNKWKKU-UHFFFAOYSA-N
XLogP5.26
TPSA168.87 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500661.82
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-N-[4-[2-[[2-amino-4-(oxolan-2-ylmethylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]butyl]-5-[(2-ethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 159669949
5-[[2-methoxy-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 155400424
1-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid
CID 118484693
N-[(2-butoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 46736211
2-N-(2-ethoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886776
2-[(2-ethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111651676
2-ethoxy-4-N-(oxolan-2-ylmethyl)benzene-1,4-diamine
CID 55232740
1-[(2-ethoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 163328027
N-[[2-(2-ethoxyethoxy)phenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 46736214
5-methoxy-7-methyl-4-N-(oxolan-2-ylmethyl)pyrido[4,3-d]pyrimidine-2,4-diamine
CID 170726752
2-tert-butyl-6-ethoxy-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5-diamine
CID 82458758
6-N-(3-methoxypropyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine
CID 22542993

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[2-[[2-amino-4-(oxolan-2-ylmethylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]butyl]-5-[(2-ethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[4-[2-[[2-amino-4-(oxolan-2-ylmethylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]butyl]-5-[(2-ethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 126596179) is 4-N-[4-[2-[[2-amino-4-(oxolan-2-ylmethylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]butyl]-5-[(2-ethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[4-[2-[[2-amino-4-(oxolan-2-ylmethylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]butyl]-5-[(2-ethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[4-[2-[[2-amino-4-(oxolan-2-ylmethylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]butyl]-5-[(2-ethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine is CCOc1ccccc1Cn1ccc2nc(N)nc(NCCCCc3ccnc(Cn4ccc5nc(N)nc(NCC6CCCO6)c54)c3)c21.
What is the InChIKey of 4-N-[4-[2-[[2-amino-4-(oxolan-2-ylmethylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]butyl]-5-[(2-ethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is KYZPLRBVNKWKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N11O2/c1-2-48-30-11-4-3-9-25(30)22-46-17-13-28-31(46)33(44-35(37)42-28)40-15-6-5-8-24-12-16-39-26(20-24)23-47-18-14-29-32(47)34(45-36(38)43-29)41-21-27-10-7-19-49-27/h3-4,9,11-14,16-18,20,27H,2,5-8,10,15,19,21-23H2,1H3,(H3,37,40,42,44)(H3,38,41,43,45).
What are the key properties of 4-N-[4-[2-[[2-amino-4-(oxolan-2-ylmethylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]butyl]-5-[(2-ethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine?
4-N-[4-[2-[[2-amino-4-(oxolan-2-ylmethylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]butyl]-5-[(2-ethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 661.82 g/mol, XLogP of 5.26, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[2-[[2-amino-4-(oxolan-2-ylmethylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]butyl]-5-[(2-ethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 126596179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).