2-N-(4-aminocyclohexyl)-4-N-[(4-iodophenyl)methyl]-7-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine

C22H29IN6 — CID 91423412

IUPAC2-N-(4-aminocyclohexyl)-4-N-[(4-iodophenyl)methyl]-7-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCC(C)c1c[nH]c2c(NCc3ccc(I)cc3)nc(NC3CCC(N)CC3)nc12
InChIInChI=1S/C22H29IN6/c1-13(2)18-12-25-20-19(18)28-22(27-17-9-7-16(24)8-10-17)29-21(20)26-11-14-3-5-15(23)6-4-14/h3-6,12-13,16-17,25H,7-11,24H2,1-2H3,(H2,26,27,28,29)
InChIKeyUGTWIHNLBXZKSG-UHFFFAOYSA-N
MW504.42 g/mol
LogP4.98
Rot. Bonds6

About 2-N-(4-aminocyclohexyl)-4-N-[(4-iodophenyl)methyl]-7-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine

2-N-(4-aminocyclohexyl)-4-N-[(4-iodophenyl)methyl]-7-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 91423412) has the molecular formula C22H29IN6 and a molecular weight of 504.42 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-4-N-[(4-iodophenyl)methyl]-7-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-4-N-[(4-iodophenyl)methyl]-7-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
PubChem CID91423412
Molecular FormulaC22H29IN6
Molecular Weight504.42 g/mol
Exact Mass504.15
IUPAC Name2-N-(4-aminocyclohexyl)-4-N-[(4-iodophenyl)methyl]-7-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCC(C)c1c[nH]c2c(NCc3ccc(I)cc3)nc(NC3CCC(N)CC3)nc12
InChIInChI=1S/C22H29IN6/c1-13(2)18-12-25-20-19(18)28-22(27-17-9-7-16(24)8-10-17)29-21(20)26-11-14-3-5-15(23)6-4-14/h3-6,12-13,16-17,25H,7-11,24H2,1-2H3,(H2,26,27,28,29)
InChIKeyUGTWIHNLBXZKSG-UHFFFAOYSA-N
XLogP4.98
TPSA91.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.42
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[(4-iodophenyl)methyl]-7-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-4-N-[(4-iodophenyl)methyl]-7-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 91423412) is 2-N-(4-aminocyclohexyl)-4-N-[(4-iodophenyl)methyl]-7-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-4-N-[(4-iodophenyl)methyl]-7-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-4-N-[(4-iodophenyl)methyl]-7-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine is CC(C)c1c[nH]c2c(NCc3ccc(I)cc3)nc(NC3CCC(N)CC3)nc12.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-4-N-[(4-iodophenyl)methyl]-7-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is UGTWIHNLBXZKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29IN6/c1-13(2)18-12-25-20-19(18)28-22(27-17-9-7-16(24)8-10-17)29-21(20)26-11-14-3-5-15(23)6-4-14/h3-6,12-13,16-17,25H,7-11,24H2,1-2H3,(H2,26,27,28,29).
What are the key properties of 2-N-(4-aminocyclohexyl)-4-N-[(4-iodophenyl)methyl]-7-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine?
2-N-(4-aminocyclohexyl)-4-N-[(4-iodophenyl)methyl]-7-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 504.42 g/mol, XLogP of 4.98, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-4-N-[(4-iodophenyl)methyl]-7-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 91423412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).