3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(pyrimidin-2-ylamino)prop-1-ynyl]benzamide

C22H24N6O3 — CID 122177977

IUPAC3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(pyrimidin-2-ylamino)prop-1-ynyl]benzamide
SMILESCOC[C@H](C)Oc1cc(C#CCNc2ncccn2)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C22H24N6O3/c1-16(15-30-3)31-19-13-17(6-4-8-23-22-24-9-5-10-25-22)12-18(14-19)21(29)26-20-7-11-28(2)27-20/h5,7,9-14,16H,8,15H2,1-3H3,(H,23,24,25)(H,26,27,29)/t16-/m0/s1
InChIKeyYFHUDPHDVNLSSZ-INIZCTEOSA-N
MW420.47 g/mol
LogP2.34
Rot. Bonds8

About 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(pyrimidin-2-ylamino)prop-1-ynyl]benzamide

3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(pyrimidin-2-ylamino)prop-1-ynyl]benzamide (PubChem CID 122177977) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(pyrimidin-2-ylamino)prop-1-ynyl]benzamide.

Molecular Properties

Compound Name3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(pyrimidin-2-ylamino)prop-1-ynyl]benzamide
PubChem CID122177977
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Name3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(pyrimidin-2-ylamino)prop-1-ynyl]benzamide
SMILESCOC[C@H](C)Oc1cc(C#CCNc2ncccn2)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C22H24N6O3/c1-16(15-30-3)31-19-13-17(6-4-8-23-22-24-9-5-10-25-22)12-18(14-19)21(29)26-20-7-11-28(2)27-20/h5,7,9-14,16H,8,15H2,1-3H3,(H,23,24,25)(H,26,27,29)/t16-/m0/s1
InChIKeyYFHUDPHDVNLSSZ-INIZCTEOSA-N
XLogP2.34
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(pyrimidin-2-ylamino)prop-1-ynyl]benzamide?
The IUPAC name of 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(pyrimidin-2-ylamino)prop-1-ynyl]benzamide (CID 122177977) is 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(pyrimidin-2-ylamino)prop-1-ynyl]benzamide.
What is the SMILES notation for 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(pyrimidin-2-ylamino)prop-1-ynyl]benzamide?
The canonical SMILES for 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(pyrimidin-2-ylamino)prop-1-ynyl]benzamide is COC[C@H](C)Oc1cc(C#CCNc2ncccn2)cc(C(=O)Nc2ccn(C)n2)c1.
What is the InChIKey of 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(pyrimidin-2-ylamino)prop-1-ynyl]benzamide?
The InChIKey is YFHUDPHDVNLSSZ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-16(15-30-3)31-19-13-17(6-4-8-23-22-24-9-5-10-25-22)12-18(14-19)21(29)26-20-7-11-28(2)27-20/h5,7,9-14,16H,8,15H2,1-3H3,(H,23,24,25)(H,26,27,29)/t16-/m0/s1.
What are the key properties of 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(pyrimidin-2-ylamino)prop-1-ynyl]benzamide?
3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(pyrimidin-2-ylamino)prop-1-ynyl]benzamide has a molecular weight of 420.47 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(pyrimidin-2-ylamino)prop-1-ynyl]benzamide is sourced from PubChem (CID 122177977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).