N-[1-[2-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]-5-methylpyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide

C22H23N7O2 — CID 164911779

IUPACN-[1-[2-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]-5-methylpyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(c1)c(C)cn2-c1nc(Nc2ccn(CCO)n2)ncc1C
InChIInChI=1S/C22H23N7O2/c1-4-20(31)24-16-5-6-18-17(11-16)15(3)13-29(18)21-14(2)12-23-22(26-21)25-19-7-8-28(27-19)9-10-30/h4-8,11-13,30H,1,9-10H2,2-3H3,(H,24,31)(H,23,25,26,27)
InChIKeyGOSOHEIRKBTRFZ-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.09
Rot. Bonds7

About N-[1-[2-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]-5-methylpyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide

N-[1-[2-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]-5-methylpyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide (PubChem CID 164911779) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-[1-[2-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]-5-methylpyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[2-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]-5-methylpyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
PubChem CID164911779
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC NameN-[1-[2-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]-5-methylpyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(c1)c(C)cn2-c1nc(Nc2ccn(CCO)n2)ncc1C
InChIInChI=1S/C22H23N7O2/c1-4-20(31)24-16-5-6-18-17(11-16)15(3)13-29(18)21-14(2)12-23-22(26-21)25-19-7-8-28(27-19)9-10-30/h4-8,11-13,30H,1,9-10H2,2-3H3,(H,24,31)(H,23,25,26,27)
InChIKeyGOSOHEIRKBTRFZ-UHFFFAOYSA-N
XLogP3.09
TPSA109.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.09
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-chloro-2-[(3-methyltriazol-4-yl)amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
CID 171725524
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-[1-[2-(4-amino-3-fluoroanilino)-5-chloropyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
CID 156804690
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
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-[2-(4-amino-2-ethoxyanilino)-5-chloropyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
CID 156804778
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-[3-[5-chloro-2-[(2,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide
CID 164911786
N-[1-(2-hydroxyethyl)pyrazol-3-yl]acetamide
CID 141183209
N-[4-fluoro-3-[[2-[(1-methylimidazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163280429
N-[3-[5-methyl-2-(pyridin-2-ylamino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 59504956
N-[1-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide
CID 171725392

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]-5-methylpyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide?
The IUPAC name of N-[1-[2-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]-5-methylpyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide (CID 164911779) is N-[1-[2-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]-5-methylpyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide.
What is the SMILES notation for N-[1-[2-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]-5-methylpyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide?
The canonical SMILES for N-[1-[2-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]-5-methylpyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide is C=CC(=O)Nc1ccc2c(c1)c(C)cn2-c1nc(Nc2ccn(CCO)n2)ncc1C.
What is the InChIKey of N-[1-[2-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]-5-methylpyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide?
The InChIKey is GOSOHEIRKBTRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-4-20(31)24-16-5-6-18-17(11-16)15(3)13-29(18)21-14(2)12-23-22(26-21)25-19-7-8-28(27-19)9-10-30/h4-8,11-13,30H,1,9-10H2,2-3H3,(H,24,31)(H,23,25,26,27).
What are the key properties of N-[1-[2-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]-5-methylpyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide?
N-[1-[2-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]-5-methylpyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide has a molecular weight of 417.47 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]-5-methylpyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide is sourced from PubChem (CID 164911779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).