N-[2-[[5-iodo-2-[4-(5-methyl-1,2-oxazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide

C24H21IN6O2 — CID 70880321

IUPACN-[2-[[5-iodo-2-[4-(5-methyl-1,2-oxazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
SMILESCc1cc(-c2ccc(Nc3ncc(I)c(Nc4ccccc4NC(=O)C4CC4)n3)cc2)no1
InChIInChI=1S/C24H21IN6O2/c1-14-12-21(31-33-14)15-8-10-17(11-9-15)27-24-26-13-18(25)22(30-24)28-19-4-2-3-5-20(19)29-23(32)16-6-7-16/h2-5,8-13,16H,6-7H2,1H3,(H,29,32)(H2,26,27,28,30)
InChIKeyIVHKQLLWOBLRJJ-UHFFFAOYSA-N
MW552.38 g/mol
LogP5.88
Rot. Bonds7

About N-[2-[[5-iodo-2-[4-(5-methyl-1,2-oxazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide

N-[2-[[5-iodo-2-[4-(5-methyl-1,2-oxazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide (PubChem CID 70880321) has the molecular formula C24H21IN6O2 and a molecular weight of 552.38 g/mol. Its IUPAC name is N-[2-[[5-iodo-2-[4-(5-methyl-1,2-oxazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[[5-iodo-2-[4-(5-methyl-1,2-oxazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
PubChem CID70880321
Molecular FormulaC24H21IN6O2
Molecular Weight552.38 g/mol
Exact Mass552.08
IUPAC NameN-[2-[[5-iodo-2-[4-(5-methyl-1,2-oxazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
SMILESCc1cc(-c2ccc(Nc3ncc(I)c(Nc4ccccc4NC(=O)C4CC4)n3)cc2)no1
InChIInChI=1S/C24H21IN6O2/c1-14-12-21(31-33-14)15-8-10-17(11-9-15)27-24-26-13-18(25)22(30-24)28-19-4-2-3-5-20(19)29-23(32)16-6-7-16/h2-5,8-13,16H,6-7H2,1H3,(H,29,32)(H2,26,27,28,30)
InChIKeyIVHKQLLWOBLRJJ-UHFFFAOYSA-N
XLogP5.88
TPSA104.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.38
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[2-[[5-iodo-2-[4-(5-methyl-1,2-oxazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[[5-iodo-2-[4-(5-methyl-1,2-oxazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide (CID 70880321) is N-[2-[[5-iodo-2-[4-(5-methyl-1,2-oxazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[[5-iodo-2-[4-(5-methyl-1,2-oxazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[[5-iodo-2-[4-(5-methyl-1,2-oxazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide is Cc1cc(-c2ccc(Nc3ncc(I)c(Nc4ccccc4NC(=O)C4CC4)n3)cc2)no1.
What is the InChIKey of N-[2-[[5-iodo-2-[4-(5-methyl-1,2-oxazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide?
The InChIKey is IVHKQLLWOBLRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21IN6O2/c1-14-12-21(31-33-14)15-8-10-17(11-9-15)27-24-26-13-18(25)22(30-24)28-19-4-2-3-5-20(19)29-23(32)16-6-7-16/h2-5,8-13,16H,6-7H2,1H3,(H,29,32)(H2,26,27,28,30).
What are the key properties of N-[2-[[5-iodo-2-[4-(5-methyl-1,2-oxazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide?
N-[2-[[5-iodo-2-[4-(5-methyl-1,2-oxazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide has a molecular weight of 552.38 g/mol, XLogP of 5.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-iodo-2-[4-(5-methyl-1,2-oxazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 70880321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).