N-[2-[[5-iodo-2-[4-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide

C24H23IN6O2 — CID 70880348

IUPACN-[2-[[5-iodo-2-[4-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1ccccc1Nc1nc(Nc2ccc(N3CCCC3=O)cc2)ncc1I)C1CC1
InChIInChI=1S/C24H23IN6O2/c25-18-14-26-24(27-16-9-11-17(12-10-16)31-13-3-6-21(31)32)30-22(18)28-19-4-1-2-5-20(19)29-23(33)15-7-8-15/h1-2,4-5,9-12,14-15H,3,6-8,13H2,(H,29,33)(H2,26,27,28,30)
InChIKeyONYDVLNWSKZAHE-UHFFFAOYSA-N
MW554.39 g/mol
LogP5.04
Rot. Bonds7

About N-[2-[[5-iodo-2-[4-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide

N-[2-[[5-iodo-2-[4-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide (PubChem CID 70880348) has the molecular formula C24H23IN6O2 and a molecular weight of 554.39 g/mol. Its IUPAC name is N-[2-[[5-iodo-2-[4-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[[5-iodo-2-[4-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
PubChem CID70880348
Molecular FormulaC24H23IN6O2
Molecular Weight554.39 g/mol
Exact Mass554.09
IUPAC NameN-[2-[[5-iodo-2-[4-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1ccccc1Nc1nc(Nc2ccc(N3CCCC3=O)cc2)ncc1I)C1CC1
InChIInChI=1S/C24H23IN6O2/c25-18-14-26-24(27-16-9-11-17(12-10-16)31-13-3-6-21(31)32)30-22(18)28-19-4-1-2-5-20(19)29-23(33)15-7-8-15/h1-2,4-5,9-12,14-15H,3,6-8,13H2,(H,29,33)(H2,26,27,28,30)
InChIKeyONYDVLNWSKZAHE-UHFFFAOYSA-N
XLogP5.04
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.39
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[2-(4-aminoanilino)-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
CID 89059562
N-[2-[[2-(4-hydroxyanilino)-5-iodopyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
CID 70880304
N-[2-[[5-iodo-2-[4-(5-methyl-1,2-oxazol-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
CID 70880321
N-[2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
CID 24997391
N-[4-(2-oxopyrrolidin-1-yl)phenyl]cyclopropanecarboxamide
CID 7686385
4-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-N-methylbenzamide
CID 24997694
N-[2-(2-oxopyrrolidin-1-yl)phenyl]cyclopropanecarboxamide
CID 18166596
N-[[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]carbamoyl]benzamide
CID 70880335
1-benzyl-3-[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 70880286
1-(2,5-difluorophenyl)-3-[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 70880308
N-[4-(2-oxopyrrolidin-1-yl)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 9361387
4-[[5-chloro-4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid
CID 166150113

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-iodo-2-[4-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[[5-iodo-2-[4-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide (CID 70880348) is N-[2-[[5-iodo-2-[4-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[[5-iodo-2-[4-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[[5-iodo-2-[4-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide is O=C(Nc1ccccc1Nc1nc(Nc2ccc(N3CCCC3=O)cc2)ncc1I)C1CC1.
What is the InChIKey of N-[2-[[5-iodo-2-[4-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide?
The InChIKey is ONYDVLNWSKZAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23IN6O2/c25-18-14-26-24(27-16-9-11-17(12-10-16)31-13-3-6-21(31)32)30-22(18)28-19-4-1-2-5-20(19)29-23(33)15-7-8-15/h1-2,4-5,9-12,14-15H,3,6-8,13H2,(H,29,33)(H2,26,27,28,30).
What are the key properties of N-[2-[[5-iodo-2-[4-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide?
N-[2-[[5-iodo-2-[4-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide has a molecular weight of 554.39 g/mol, XLogP of 5.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-iodo-2-[4-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 70880348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).