2-N-[4-(4-iodopiperazin-1-yl)-3-methoxyphenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine

C25H25IN8O — CID 148958279

IUPAC2-N-[4-(4-iodopiperazin-1-yl)-3-methoxyphenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nccc(Nc3cccnc3-c3ccccn3)n2)ccc1N1CCN(I)CC1
InChIInChI=1S/C25H25IN8O/c1-35-22-17-18(7-8-21(22)33-13-15-34(26)16-14-33)30-25-29-12-9-23(32-25)31-20-6-4-11-28-24(20)19-5-2-3-10-27-19/h2-12,17H,13-16H2,1H3,(H2,29,30,31,32)
InChIKeyPRHQQZVZDDJXGR-UHFFFAOYSA-N
MW580.43 g/mol
LogP4.90
Rot. Bonds7

About 2-N-[4-(4-iodopiperazin-1-yl)-3-methoxyphenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine

2-N-[4-(4-iodopiperazin-1-yl)-3-methoxyphenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine (PubChem CID 148958279) has the molecular formula C25H25IN8O and a molecular weight of 580.43 g/mol. Its IUPAC name is 2-N-[4-(4-iodopiperazin-1-yl)-3-methoxyphenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(4-iodopiperazin-1-yl)-3-methoxyphenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine
PubChem CID148958279
Molecular FormulaC25H25IN8O
Molecular Weight580.43 g/mol
Exact Mass580.12
IUPAC Name2-N-[4-(4-iodopiperazin-1-yl)-3-methoxyphenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nccc(Nc3cccnc3-c3ccccn3)n2)ccc1N1CCN(I)CC1
InChIInChI=1S/C25H25IN8O/c1-35-22-17-18(7-8-21(22)33-13-15-34(26)16-14-33)30-25-29-12-9-23(32-25)31-20-6-4-11-28-24(20)19-5-2-3-10-27-19/h2-12,17H,13-16H2,1H3,(H2,29,30,31,32)
InChIKeyPRHQQZVZDDJXGR-UHFFFAOYSA-N
XLogP4.90
TPSA91.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.43
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(4-iodopiperazin-1-yl)-3-methoxyphenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(4-iodopiperazin-1-yl)-3-methoxyphenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine (CID 148958279) is 2-N-[4-(4-iodopiperazin-1-yl)-3-methoxyphenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(4-iodopiperazin-1-yl)-3-methoxyphenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(4-iodopiperazin-1-yl)-3-methoxyphenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine is COc1cc(Nc2nccc(Nc3cccnc3-c3ccccn3)n2)ccc1N1CCN(I)CC1.
What is the InChIKey of 2-N-[4-(4-iodopiperazin-1-yl)-3-methoxyphenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine?
The InChIKey is PRHQQZVZDDJXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25IN8O/c1-35-22-17-18(7-8-21(22)33-13-15-34(26)16-14-33)30-25-29-12-9-23(32-25)31-20-6-4-11-28-24(20)19-5-2-3-10-27-19/h2-12,17H,13-16H2,1H3,(H2,29,30,31,32).
What are the key properties of 2-N-[4-(4-iodopiperazin-1-yl)-3-methoxyphenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine?
2-N-[4-(4-iodopiperazin-1-yl)-3-methoxyphenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine has a molecular weight of 580.43 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(4-iodopiperazin-1-yl)-3-methoxyphenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 148958279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).