[2-[ethyl-[6-(ethylamino)-3-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-8-propan-2-yl-7H-purin-6-yl]amino]-8-propan-2-ylpurin-3-yl]-pyridin-4-ylmethanone

C40H46N12O3 — CID 70072541

IUPAC[2-[ethyl-[6-(ethylamino)-3-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-8-propan-2-yl-7H-purin-6-yl]amino]-8-propan-2-ylpurin-3-yl]-pyridin-4-ylmethanone
SMILESCCNC1(N(CC)c2ncc3nc(C(C)C)nc-3n2C(=O)c2ccncc2)N=CN(Cc2ccc(OC)c(OCc3ccncc3)c2)c2nc(C(C)C)[nH]c21
InChIInChI=1S/C40H46N12O3/c1-8-44-40(51(9-2)39-43-21-30-36(48-34(46-30)25(3)4)52(39)38(53)29-14-18-42-19-15-29)33-37(49-35(47-33)26(5)6)50(24-45-40)22-28-10-11-31(54-7)32(20-28)55-23-27-12-16-41-17-13-27/h10-21,24-26,44H,8-9,22-23H2,1-7H3,(H,47,49)
InChIKeyKABYXNXEZWRWHU-UHFFFAOYSA-N
MW742.89 g/mol
LogP6.11
Rot. Bonds14

About [2-[ethyl-[6-(ethylamino)-3-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-8-propan-2-yl-7H-purin-6-yl]amino]-8-propan-2-ylpurin-3-yl]-pyridin-4-ylmethanone

[2-[ethyl-[6-(ethylamino)-3-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-8-propan-2-yl-7H-purin-6-yl]amino]-8-propan-2-ylpurin-3-yl]-pyridin-4-ylmethanone (PubChem CID 70072541) has the molecular formula C40H46N12O3 and a molecular weight of 742.89 g/mol. Its IUPAC name is [2-[ethyl-[6-(ethylamino)-3-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-8-propan-2-yl-7H-purin-6-yl]amino]-8-propan-2-ylpurin-3-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[2-[ethyl-[6-(ethylamino)-3-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-8-propan-2-yl-7H-purin-6-yl]amino]-8-propan-2-ylpurin-3-yl]-pyridin-4-ylmethanone
PubChem CID70072541
Molecular FormulaC40H46N12O3
Molecular Weight742.89 g/mol
Exact Mass742.38
IUPAC Name[2-[ethyl-[6-(ethylamino)-3-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-8-propan-2-yl-7H-purin-6-yl]amino]-8-propan-2-ylpurin-3-yl]-pyridin-4-ylmethanone
SMILESCCNC1(N(CC)c2ncc3nc(C(C)C)nc-3n2C(=O)c2ccncc2)N=CN(Cc2ccc(OC)c(OCc3ccncc3)c2)c2nc(C(C)C)[nH]c21
InChIInChI=1S/C40H46N12O3/c1-8-44-40(51(9-2)39-43-21-30-36(48-34(46-30)25(3)4)52(39)38(53)29-14-18-42-19-15-29)33-37(49-35(47-33)26(5)6)50(24-45-40)22-28-10-11-31(54-7)32(20-28)55-23-27-12-16-41-17-13-27/h10-21,24-26,44H,8-9,22-23H2,1-7H3,(H,47,49)
InChIKeyKABYXNXEZWRWHU-UHFFFAOYSA-N
XLogP6.11
TPSA164.46 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.89
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[ethyl-[6-(ethylamino)-3-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-8-propan-2-yl-7H-purin-6-yl]amino]-8-propan-2-ylpurin-3-yl]-pyridin-4-ylmethanone?
The IUPAC name of [2-[ethyl-[6-(ethylamino)-3-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-8-propan-2-yl-7H-purin-6-yl]amino]-8-propan-2-ylpurin-3-yl]-pyridin-4-ylmethanone (CID 70072541) is [2-[ethyl-[6-(ethylamino)-3-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-8-propan-2-yl-7H-purin-6-yl]amino]-8-propan-2-ylpurin-3-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [2-[ethyl-[6-(ethylamino)-3-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-8-propan-2-yl-7H-purin-6-yl]amino]-8-propan-2-ylpurin-3-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [2-[ethyl-[6-(ethylamino)-3-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-8-propan-2-yl-7H-purin-6-yl]amino]-8-propan-2-ylpurin-3-yl]-pyridin-4-ylmethanone is CCNC1(N(CC)c2ncc3nc(C(C)C)nc-3n2C(=O)c2ccncc2)N=CN(Cc2ccc(OC)c(OCc3ccncc3)c2)c2nc(C(C)C)[nH]c21.
What is the InChIKey of [2-[ethyl-[6-(ethylamino)-3-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-8-propan-2-yl-7H-purin-6-yl]amino]-8-propan-2-ylpurin-3-yl]-pyridin-4-ylmethanone?
The InChIKey is KABYXNXEZWRWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N12O3/c1-8-44-40(51(9-2)39-43-21-30-36(48-34(46-30)25(3)4)52(39)38(53)29-14-18-42-19-15-29)33-37(49-35(47-33)26(5)6)50(24-45-40)22-28-10-11-31(54-7)32(20-28)55-23-27-12-16-41-17-13-27/h10-21,24-26,44H,8-9,22-23H2,1-7H3,(H,47,49).
What are the key properties of [2-[ethyl-[6-(ethylamino)-3-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-8-propan-2-yl-7H-purin-6-yl]amino]-8-propan-2-ylpurin-3-yl]-pyridin-4-ylmethanone?
[2-[ethyl-[6-(ethylamino)-3-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-8-propan-2-yl-7H-purin-6-yl]amino]-8-propan-2-ylpurin-3-yl]-pyridin-4-ylmethanone has a molecular weight of 742.89 g/mol, XLogP of 6.11, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl-[6-(ethylamino)-3-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-8-propan-2-yl-7H-purin-6-yl]amino]-8-propan-2-ylpurin-3-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 70072541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).