N-[1-[5-fluoro-2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide

C22H22FN7O2 — CID 164911826

IUPACN-[1-[5-fluoro-2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(c1)c(C)cn2-c1nc(Nc2cnn(C[C@@H](C)O)c2)ncc1F
InChIInChI=1S/C22H22FN7O2/c1-4-20(32)26-15-5-6-19-17(7-15)13(2)10-30(19)21-18(23)9-24-22(28-21)27-16-8-25-29(12-16)11-14(3)31/h4-10,12,14,31H,1,11H2,2-3H3,(H,26,32)(H,24,27,28)/t14-/m1/s1
InChIKeyJUKAQUMDTFDZJX-CQSZACIVSA-N
MW435.46 g/mol
LogP3.31
Rot. Bonds7

About N-[1-[5-fluoro-2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide

N-[1-[5-fluoro-2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide (PubChem CID 164911826) has the molecular formula C22H22FN7O2 and a molecular weight of 435.46 g/mol. Its IUPAC name is N-[1-[5-fluoro-2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[5-fluoro-2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
PubChem CID164911826
Molecular FormulaC22H22FN7O2
Molecular Weight435.46 g/mol
Exact Mass435.18
IUPAC NameN-[1-[5-fluoro-2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(c1)c(C)cn2-c1nc(Nc2cnn(C[C@@H](C)O)c2)ncc1F
InChIInChI=1S/C22H22FN7O2/c1-4-20(32)26-15-5-6-19-17(7-15)13(2)10-30(19)21-18(23)9-24-22(28-21)27-16-8-25-29(12-16)11-14(3)31/h4-10,12,14,31H,1,11H2,2-3H3,(H,26,32)(H,24,27,28)/t14-/m1/s1
InChIKeyJUKAQUMDTFDZJX-CQSZACIVSA-N
XLogP3.31
TPSA109.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[5-fluoro-2-[[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
CID 164911694
N-[1-[5-fluoro-2-[[5-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
CID 171725472
N-[1-[2-(4-amino-3-fluoroanilino)-5-chloropyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
CID 156804690
N-[1-[2-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]-5-methylpyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
CID 164911779
N-[1-[5-chloro-2-[(3-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
CID 171725524
N-[1-[2-(4-amino-2-ethoxyanilino)-5-chloropyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
CID 156804778
N-[1-[5-chloro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
CID 164911770
N-[4-fluoro-3-[2-[[1-(2-methylpropyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide
CID 135329549
N-[3-[[5-(3-chloro-4-fluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
CID 163281256
N-(1,5-dimethylpyrazol-4-yl)-5-fluoro-4-(3-methyl-5-nitroindol-1-yl)pyrimidin-2-amine
CID 164911698
N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(2-methyl-4-pyridinyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163280854
(1R,2R,3S,4S)-3-[[5-fluoro-2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68780656

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-fluoro-2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide?
The IUPAC name of N-[1-[5-fluoro-2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide (CID 164911826) is N-[1-[5-fluoro-2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide.
What is the SMILES notation for N-[1-[5-fluoro-2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide?
The canonical SMILES for N-[1-[5-fluoro-2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide is C=CC(=O)Nc1ccc2c(c1)c(C)cn2-c1nc(Nc2cnn(C[C@@H](C)O)c2)ncc1F.
What is the InChIKey of N-[1-[5-fluoro-2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide?
The InChIKey is JUKAQUMDTFDZJX-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22FN7O2/c1-4-20(32)26-15-5-6-19-17(7-15)13(2)10-30(19)21-18(23)9-24-22(28-21)27-16-8-25-29(12-16)11-14(3)31/h4-10,12,14,31H,1,11H2,2-3H3,(H,26,32)(H,24,27,28)/t14-/m1/s1.
What are the key properties of N-[1-[5-fluoro-2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide?
N-[1-[5-fluoro-2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide has a molecular weight of 435.46 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-fluoro-2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide is sourced from PubChem (CID 164911826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).