2-N-(4-aminocyclohexyl)-4-N-[(3-iodophenyl)methyl]-7-propan-2-yl-7H-pyrrolo[3,2-d]pyrimidine-2,4-diamine

C22H29IN6 — CID 22086884

IUPAC2-N-(4-aminocyclohexyl)-4-N-[(3-iodophenyl)methyl]-7-propan-2-yl-7H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCC(C)C1C=Nc2c(NCc3cccc(I)c3)nc(NC3CCC(N)CC3)nc21
InChIInChI=1S/C22H29IN6/c1-13(2)18-12-25-20-19(18)28-22(27-17-8-6-16(24)7-9-17)29-21(20)26-11-14-4-3-5-15(23)10-14/h3-5,10,12-13,16-18H,6-9,11,24H2,1-2H3,(H2,26,27,28,29)
InChIKeySECQNQXTWFLDDZ-UHFFFAOYSA-N
MW504.42 g/mol
LogP4.83
Rot. Bonds6

About 2-N-(4-aminocyclohexyl)-4-N-[(3-iodophenyl)methyl]-7-propan-2-yl-7H-pyrrolo[3,2-d]pyrimidine-2,4-diamine

2-N-(4-aminocyclohexyl)-4-N-[(3-iodophenyl)methyl]-7-propan-2-yl-7H-pyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 22086884) has the molecular formula C22H29IN6 and a molecular weight of 504.42 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-4-N-[(3-iodophenyl)methyl]-7-propan-2-yl-7H-pyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-4-N-[(3-iodophenyl)methyl]-7-propan-2-yl-7H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
PubChem CID22086884
Molecular FormulaC22H29IN6
Molecular Weight504.42 g/mol
Exact Mass504.15
IUPAC Name2-N-(4-aminocyclohexyl)-4-N-[(3-iodophenyl)methyl]-7-propan-2-yl-7H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCC(C)C1C=Nc2c(NCc3cccc(I)c3)nc(NC3CCC(N)CC3)nc21
InChIInChI=1S/C22H29IN6/c1-13(2)18-12-25-20-19(18)28-22(27-17-8-6-16(24)7-9-17)29-21(20)26-11-14-4-3-5-15(23)10-14/h3-5,10,12-13,16-18H,6-9,11,24H2,1-2H3,(H2,26,27,28,29)
InChIKeySECQNQXTWFLDDZ-UHFFFAOYSA-N
XLogP4.83
TPSA88.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.42
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-4-N-[(3-iodophenyl)methyl]-7-propan-2-yl-7H-pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-4-N-[(3-iodophenyl)methyl]-7-propan-2-yl-7H-pyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 22086884) is 2-N-(4-aminocyclohexyl)-4-N-[(3-iodophenyl)methyl]-7-propan-2-yl-7H-pyrrolo[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-4-N-[(3-iodophenyl)methyl]-7-propan-2-yl-7H-pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-4-N-[(3-iodophenyl)methyl]-7-propan-2-yl-7H-pyrrolo[3,2-d]pyrimidine-2,4-diamine is CC(C)C1C=Nc2c(NCc3cccc(I)c3)nc(NC3CCC(N)CC3)nc21.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-4-N-[(3-iodophenyl)methyl]-7-propan-2-yl-7H-pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is SECQNQXTWFLDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29IN6/c1-13(2)18-12-25-20-19(18)28-22(27-17-8-6-16(24)7-9-17)29-21(20)26-11-14-4-3-5-15(23)10-14/h3-5,10,12-13,16-18H,6-9,11,24H2,1-2H3,(H2,26,27,28,29).
What are the key properties of 2-N-(4-aminocyclohexyl)-4-N-[(3-iodophenyl)methyl]-7-propan-2-yl-7H-pyrrolo[3,2-d]pyrimidine-2,4-diamine?
2-N-(4-aminocyclohexyl)-4-N-[(3-iodophenyl)methyl]-7-propan-2-yl-7H-pyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 504.42 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-4-N-[(3-iodophenyl)methyl]-7-propan-2-yl-7H-pyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 22086884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).