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

C24H20F2N6O — CID 166983879

IUPAC(E)-N-(2,2-difluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)-5-methylpyrimidin-2-yl]phenyl]prop-2-enamide
SMILESCc1cnc(-c2cccc(/C=C/C(=O)NC3CC3(F)F)c2)nc1Nc1ccc2[nH]ncc2c1
InChIInChI=1S/C24H20F2N6O/c1-14-12-27-23(31-22(14)29-18-6-7-19-17(10-18)13-28-32-19)16-4-2-3-15(9-16)5-8-21(33)30-20-11-24(20,25)26/h2-10,12-13,20H,11H2,1H3,(H,28,32)(H,30,33)(H,27,29,31)/b8-5+
InChIKeyPMKIDWFPCVLTCU-VMPITWQZSA-N
MW446.46 g/mol
LogP4.61
Rot. Bonds6

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

(E)-N-(2,2-difluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)-5-methylpyrimidin-2-yl]phenyl]prop-2-enamide (PubChem CID 166983879) has the molecular formula C24H20F2N6O and a molecular weight of 446.46 g/mol. Its IUPAC name is (E)-N-(2,2-difluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)-5-methylpyrimidin-2-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,2-difluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)-5-methylpyrimidin-2-yl]phenyl]prop-2-enamide
PubChem CID166983879
Molecular FormulaC24H20F2N6O
Molecular Weight446.46 g/mol
Exact Mass446.17
IUPAC Name(E)-N-(2,2-difluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)-5-methylpyrimidin-2-yl]phenyl]prop-2-enamide
SMILESCc1cnc(-c2cccc(/C=C/C(=O)NC3CC3(F)F)c2)nc1Nc1ccc2[nH]ncc2c1
InChIInChI=1S/C24H20F2N6O/c1-14-12-27-23(31-22(14)29-18-6-7-19-17(10-18)13-28-32-19)16-4-2-3-15(9-16)5-8-21(33)30-20-11-24(20,25)26/h2-10,12-13,20H,11H2,1H3,(H,28,32)(H,30,33)(H,27,29,31)/b8-5+
InChIKeyPMKIDWFPCVLTCU-VMPITWQZSA-N
XLogP4.61
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2-fluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)-5-methylpyrimidin-2-yl]phenyl]prop-2-enamide
CID 166983780
(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
ethane;N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]acetamide
CID 90856959
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
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
(E)-3-(4-chlorophenyl)-N-(1H-indazol-5-yl)prop-2-enamide
CID 17164818

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,2-difluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)-5-methylpyrimidin-2-yl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(2,2-difluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)-5-methylpyrimidin-2-yl]phenyl]prop-2-enamide (CID 166983879) is (E)-N-(2,2-difluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)-5-methylpyrimidin-2-yl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2,2-difluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)-5-methylpyrimidin-2-yl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2,2-difluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)-5-methylpyrimidin-2-yl]phenyl]prop-2-enamide is Cc1cnc(-c2cccc(/C=C/C(=O)NC3CC3(F)F)c2)nc1Nc1ccc2[nH]ncc2c1.
What is the InChIKey of (E)-N-(2,2-difluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)-5-methylpyrimidin-2-yl]phenyl]prop-2-enamide?
The InChIKey is PMKIDWFPCVLTCU-VMPITWQZSA-N. The full InChI is InChI=1S/C24H20F2N6O/c1-14-12-27-23(31-22(14)29-18-6-7-19-17(10-18)13-28-32-19)16-4-2-3-15(9-16)5-8-21(33)30-20-11-24(20,25)26/h2-10,12-13,20H,11H2,1H3,(H,28,32)(H,30,33)(H,27,29,31)/b8-5+.
What are the key properties of (E)-N-(2,2-difluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)-5-methylpyrimidin-2-yl]phenyl]prop-2-enamide?
(E)-N-(2,2-difluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)-5-methylpyrimidin-2-yl]phenyl]prop-2-enamide has a molecular weight of 446.46 g/mol, XLogP of 4.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,2-difluorocyclopropyl)-3-[3-[4-(1H-indazol-5-ylamino)-5-methylpyrimidin-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 166983879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).