(E)-N-(2-fluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)-5-methylpyrimidin-2-yl]phenyl]prop-2-enamide

C24H21FN6O — CID 166983780

IUPAC(E)-N-(2-fluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)-5-methylpyrimidin-2-yl]phenyl]prop-2-enamide
SMILESCc1cnc(-c2cccc(/C=C/C(=O)NC3CC3F)c2)nc1Nc1ccc2[nH]ncc2c1
InChIInChI=1S/C24H21FN6O/c1-14-12-26-24(30-23(14)28-18-6-7-20-17(10-18)13-27-31-20)16-4-2-3-15(9-16)5-8-22(32)29-21-11-19(21)25/h2-10,12-13,19,21H,11H2,1H3,(H,27,31)(H,29,32)(H,26,28,30)/b8-5+
InChIKeyJNTZFMSXCVBCBH-VMPITWQZSA-N
MW428.47 g/mol
LogP4.31
Rot. Bonds6

About (E)-N-(2-fluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)-5-methylpyrimidin-2-yl]phenyl]prop-2-enamide

(E)-N-(2-fluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)-5-methylpyrimidin-2-yl]phenyl]prop-2-enamide (PubChem CID 166983780) has the molecular formula C24H21FN6O and a molecular weight of 428.47 g/mol. Its IUPAC name is (E)-N-(2-fluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)-5-methylpyrimidin-2-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-fluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)-5-methylpyrimidin-2-yl]phenyl]prop-2-enamide
PubChem CID166983780
Molecular FormulaC24H21FN6O
Molecular Weight428.47 g/mol
Exact Mass428.18
IUPAC Name(E)-N-(2-fluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)-5-methylpyrimidin-2-yl]phenyl]prop-2-enamide
SMILESCc1cnc(-c2cccc(/C=C/C(=O)NC3CC3F)c2)nc1Nc1ccc2[nH]ncc2c1
InChIInChI=1S/C24H21FN6O/c1-14-12-26-24(30-23(14)28-18-6-7-20-17(10-18)13-27-31-20)16-4-2-3-15(9-16)5-8-22(32)29-21-11-19(21)25/h2-10,12-13,19,21H,11H2,1H3,(H,27,31)(H,29,32)(H,26,28,30)/b8-5+
InChIKeyJNTZFMSXCVBCBH-VMPITWQZSA-N
XLogP4.31
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-(2-fluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)-5-methylpyrimidin-2-yl]phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-(2,2-difluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)-5-methylpyrimidin-2-yl]phenyl]prop-2-enamide
CID 166983879
(E)-N-(2,2-difluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenyl]prop-2-enamide
CID 166983884
ethyl (E)-3-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]prop-2-enoate
CID 162738751
N-cyclopropyl-2-[3-fluoro-5-[4-(1H-indazol-5-ylamino)-5-methylpyrimidin-2-yl]phenoxy]acetamide
CID 90095583
N-[4-[[2-(3-acetylphenyl)-5-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 117083241
6-fluoro-N-[5-methyl-2-(3-methylphenyl)pyrimidin-4-yl]-1H-indazol-5-amine
CID 122589669
ethane;N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]acetamide
CID 90856959
N-[2-(3,4-difluorophenyl)-5-fluoropyrimidin-4-yl]-1H-indazol-5-amine
CID 122589652
(E)-3-(4-aminophenyl)-N-(1H-indazol-5-yl)prop-2-enamide
CID 115343051
N-[5-fluoro-2-(2-methyl-1H-indol-6-yl)pyrimidin-4-yl]-1H-indazol-5-amine
CID 166862856
2-(3-aminophenyl)-N-(1H-indazol-5-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 89112562
N-[3-[[2-(1H-indazol-5-ylamino)-5-iodopyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 147749159

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-fluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)-5-methylpyrimidin-2-yl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(2-fluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)-5-methylpyrimidin-2-yl]phenyl]prop-2-enamide (CID 166983780) is (E)-N-(2-fluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)-5-methylpyrimidin-2-yl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-fluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)-5-methylpyrimidin-2-yl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-fluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)-5-methylpyrimidin-2-yl]phenyl]prop-2-enamide is Cc1cnc(-c2cccc(/C=C/C(=O)NC3CC3F)c2)nc1Nc1ccc2[nH]ncc2c1.
What is the InChIKey of (E)-N-(2-fluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)-5-methylpyrimidin-2-yl]phenyl]prop-2-enamide?
The InChIKey is JNTZFMSXCVBCBH-VMPITWQZSA-N. The full InChI is InChI=1S/C24H21FN6O/c1-14-12-26-24(30-23(14)28-18-6-7-20-17(10-18)13-27-31-20)16-4-2-3-15(9-16)5-8-22(32)29-21-11-19(21)25/h2-10,12-13,19,21H,11H2,1H3,(H,27,31)(H,29,32)(H,26,28,30)/b8-5+.
What are the key properties of (E)-N-(2-fluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)-5-methylpyrimidin-2-yl]phenyl]prop-2-enamide?
(E)-N-(2-fluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)-5-methylpyrimidin-2-yl]phenyl]prop-2-enamide has a molecular weight of 428.47 g/mol, XLogP of 4.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-fluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)-5-methylpyrimidin-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 166983780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).