N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-5-iodofuran-2-carboxamide

C21H24IN5O2 — CID 70995699

IUPACN-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-5-iodofuran-2-carboxamide
SMILESCN(C)c1nc(NC2CCC(NC(=O)c3ccc(I)o3)CC2)nc2ccccc12
InChIInChI=1S/C21H24IN5O2/c1-27(2)19-15-5-3-4-6-16(15)25-21(26-19)24-14-9-7-13(8-10-14)23-20(28)17-11-12-18(22)29-17/h3-6,11-14H,7-10H2,1-2H3,(H,23,28)(H,24,25,26)
InChIKeyTXIGQAKZUDMDNK-UHFFFAOYSA-N
MW505.36 g/mol
LogP4.05
Rot. Bonds5

About N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-5-iodofuran-2-carboxamide

N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-5-iodofuran-2-carboxamide (PubChem CID 70995699) has the molecular formula C21H24IN5O2 and a molecular weight of 505.36 g/mol. Its IUPAC name is N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-5-iodofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-5-iodofuran-2-carboxamide
PubChem CID70995699
Molecular FormulaC21H24IN5O2
Molecular Weight505.36 g/mol
Exact Mass505.10
IUPAC NameN-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-5-iodofuran-2-carboxamide
SMILESCN(C)c1nc(NC2CCC(NC(=O)c3ccc(I)o3)CC2)nc2ccccc12
InChIInChI=1S/C21H24IN5O2/c1-27(2)19-15-5-3-4-6-16(15)25-21(26-19)24-14-9-7-13(8-10-14)23-20(28)17-11-12-18(22)29-17/h3-6,11-14H,7-10H2,1-2H3,(H,23,28)(H,24,25,26)
InChIKeyTXIGQAKZUDMDNK-UHFFFAOYSA-N
XLogP4.05
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.36
LogP ≤ 54.05
H-Bond Donors ≤ 52
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 N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-5-iodofuran-2-carboxamide?
The IUPAC name of N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-5-iodofuran-2-carboxamide (CID 70995699) is N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-5-iodofuran-2-carboxamide.
What is the SMILES notation for N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-5-iodofuran-2-carboxamide?
The canonical SMILES for N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-5-iodofuran-2-carboxamide is CN(C)c1nc(NC2CCC(NC(=O)c3ccc(I)o3)CC2)nc2ccccc12.
What is the InChIKey of N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-5-iodofuran-2-carboxamide?
The InChIKey is TXIGQAKZUDMDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24IN5O2/c1-27(2)19-15-5-3-4-6-16(15)25-21(26-19)24-14-9-7-13(8-10-14)23-20(28)17-11-12-18(22)29-17/h3-6,11-14H,7-10H2,1-2H3,(H,23,28)(H,24,25,26).
What are the key properties of N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-5-iodofuran-2-carboxamide?
N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-5-iodofuran-2-carboxamide has a molecular weight of 505.36 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-5-iodofuran-2-carboxamide is sourced from PubChem (CID 70995699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).