3-tert-butylbenzaldehyde;4-methoxy-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine

C29H31N7O2 — CID 145384028

IUPAC3-tert-butylbenzaldehyde;4-methoxy-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine
SMILESCC(C)(C)c1cccc(C=O)c1.CNc1ccc(OC)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1
InChIInChI=1S/C18H17N7O.C11H14O/c1-19-11-5-6-14(26-2)13(8-11)25-17-12(4-3-7-20-17)15-16-18(23-9-21-15)24-10-22-16;1-11(2,3)10-6-4-5-9(7-10)8-12/h3-10,19H,1-2H3,(H,20,25)(H,21,22,23,24);4-8H,1-3H3
InChIKeyLOGFGCWLLNWNDN-UHFFFAOYSA-N
MW509.61 g/mol
LogP6.01
Rot. Bonds6

About 3-tert-butylbenzaldehyde;4-methoxy-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine

3-tert-butylbenzaldehyde;4-methoxy-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine (PubChem CID 145384028) has the molecular formula C29H31N7O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is 3-tert-butylbenzaldehyde;4-methoxy-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-tert-butylbenzaldehyde;4-methoxy-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine
PubChem CID145384028
Molecular FormulaC29H31N7O2
Molecular Weight509.61 g/mol
Exact Mass509.25
IUPAC Name3-tert-butylbenzaldehyde;4-methoxy-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine
SMILESCC(C)(C)c1cccc(C=O)c1.CNc1ccc(OC)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1
InChIInChI=1S/C18H17N7O.C11H14O/c1-19-11-5-6-14(26-2)13(8-11)25-17-12(4-3-7-20-17)15-16-18(23-9-21-15)24-10-22-16;1-11(2,3)10-6-4-5-9(7-10)8-12/h3-10,19H,1-2H3,(H,20,25)(H,21,22,23,24);4-8H,1-3H3
InChIKeyLOGFGCWLLNWNDN-UHFFFAOYSA-N
XLogP6.01
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylbenzaldehyde;4-methoxy-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine?
The IUPAC name of 3-tert-butylbenzaldehyde;4-methoxy-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine (CID 145384028) is 3-tert-butylbenzaldehyde;4-methoxy-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine.
What is the SMILES notation for 3-tert-butylbenzaldehyde;4-methoxy-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine?
The canonical SMILES for 3-tert-butylbenzaldehyde;4-methoxy-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine is CC(C)(C)c1cccc(C=O)c1.CNc1ccc(OC)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1.
What is the InChIKey of 3-tert-butylbenzaldehyde;4-methoxy-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine?
The InChIKey is LOGFGCWLLNWNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O.C11H14O/c1-19-11-5-6-14(26-2)13(8-11)25-17-12(4-3-7-20-17)15-16-18(23-9-21-15)24-10-22-16;1-11(2,3)10-6-4-5-9(7-10)8-12/h3-10,19H,1-2H3,(H,20,25)(H,21,22,23,24);4-8H,1-3H3.
What are the key properties of 3-tert-butylbenzaldehyde;4-methoxy-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine?
3-tert-butylbenzaldehyde;4-methoxy-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine has a molecular weight of 509.61 g/mol, XLogP of 6.01, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylbenzaldehyde;4-methoxy-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine is sourced from PubChem (CID 145384028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).